4-(piperidin-1-yl)-1-{8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}piperidine-4-carboxamide

• ChemBase编号: 852725
• 分子式: C20H28N6OS
• 平均质量: 400.54092
• 单一同位素质量: 400.20453055
• SMILES: c12c(sc3c2CCNC3)ncnc1N1CCC(N2CCCCC2)(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1(CCN(CC1)c1ncnc2c1c1CCNCc1s2)N1CCCCC1
• InChI: InChI=1S/C20H28N6OS/c21-19(27)20(26-8-2-1-3-9-26)5-10-25(11-6-20)17-16-14-4-7-22-12-15(14)28-18(16)24-13-23-17/h13,22H,1-12H2,(H2,21,27)
• InChIKey: CMCIFXLTERORAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-yl)-1-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}piperidine-4-carboxamide
• IUPAC传统名: 4-(piperidin-1-yl)-1-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}piperidine-4-carboxamide
• 别名: 1'-(5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.60662
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.1893077
• LogD (pH = 7.4): -0.90859693
• Log P: 1.5027605
• 摩尔折射率: 112.6385 cm^3
• 极化性: 42.973026 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.25
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 3