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

• ChemBase编号: 533560
• 分子式: C27H37N5OS
• 平均质量: 479.68058
• 单一同位素质量: 479.27188183
• SMILES: C1(=S)N[C@H](CC(=O)N2CCC(C(N(Cc3ccncc3)C)Cc3ccccc3)CC2)C[C@H](N1)C
• Canonical SMILES: C[C@@H]1C[C@H](NC(=S)N1)CC(=O)N1CCC(CC1)C(N(Cc1ccncc1)C)Cc1ccccc1
• InChI: InChI=1S/C27H37N5OS/c1-20-16-24(30-27(34)29-20)18-26(33)32-14-10-23(11-15-32)25(17-21-6-4-3-5-7-21)31(2)19-22-8-12-28-13-9-22/h3-9,12-13,20,23-25H,10-11,14-19H2,1-2H3,(H2,29,30,34)/t20-,24+,25?/m1/s1
• InChIKey: HBKMXXRVTMNBGR-NNTPGIFBSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[methyl(pyridin-4-ylmethyl)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-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethanone
• 别名: (4R*,6S*)-4-methyl-6-[2-(4-{1-[methyl(4-pyridinylmethyl)amino]-2-phenylethyl}-1-piperidinyl)-2-oxoethyl]tetrahydro-2(1H)-pyrimidinethione

理论计算性质

JChem

• Acid pKa: 14.201383
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6547399
• LogD (pH = 7.4): 0.53437835
• Log P: 2.7606792
• 摩尔折射率: 142.0745 cm^3
• 极化性: 55.41482 Å^3
• 极化表面积: 60.5 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: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -5.72
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 8