1-[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-phenylethyl)piperidin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethan-1-one

• ChemBase编号: 686006
• 分子式: C27H40N6OS
• 平均质量: 496.7111
• 单一同位素质量: 496.29843093
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(C(=O)C[C@H]2NC(=S)N[C@@H](C2)C)CC1)Cc1ccccc1)C
• Canonical SMILES: C[C@@H]1C[C@H](NC(=S)N1)CC(=O)N1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C27H40N6OS/c1-19-14-24(29-27(35)28-19)16-26(34)33-12-10-22(11-13-33)25(15-21-8-6-5-7-9-21)31(3)17-23-18-32(4)30-20(23)2/h5-9,18-19,22,24-25H,10-17H2,1-4H3,(H2,28,29,35)/t19-,24+,25?/m1/s1
• InChIKey: GXMHPWUFRRJNKU-DGACUGMISA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-phenylethyl)piperidin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethan-1-one
• IUPAC传统名: 1-[4-(1-{[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}-2-phenylethyl)piperidin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethanone
• 别名: (4S*,6R*)-4-[2-(4-{1-[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]-2-phenylethyl}-1-piperidinyl)-2-oxoethyl]-6-methyltetrahydro-2(1H)-pyrimidinethione

理论计算性质

JChem

• Acid pKa: 14.201378
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8188602
• LogD (pH = 7.4): 0.54391646
• Log P: 2.537582
• 摩尔折射率: 157.7263 cm^3
• 极化性: 56.630947 Å^3
• 极化表面积: 65.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -5.64
• 极化表面积: 65.43 Å^2
• 可自由旋转的化学键: 8