2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 741002
• 分子式: C18H29N5OS
• 平均质量: 363.52076
• 单一同位素质量: 363.20928157
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(C(=O)C[C@H]2NC(=S)N[C@@H](C2)C)CC1
• Canonical SMILES: C[C@@H]1C[C@H](NC(=S)N1)CC(=O)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C18H29N5OS/c1-11(2)15-10-16(22-21-15)13-4-6-23(7-5-13)17(24)9-14-8-12(3)19-18(25)20-14/h10-14H,4-9H2,1-3H3,(H,21,22)(H2,19,20,25)/t12-,14+/m1/s1
• InChIKey: DFCUATWVPKKWMN-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethanone
• 别名: (4S*,6R*)-4-{2-[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-6-methyltetrahydropyrimidine-2(1H)-thione

理论计算性质

JChem

• Acid pKa: 14.090124
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.4850895
• LogD (pH = 7.4): 1.4858731
• Log P: 1.4858832
• 摩尔折射率: 104.5323 cm^3
• 极化性: 40.13677 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.37
• LOG S: -3.02
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4