4,6-dimethyl-13-[(1s,4s)-4-aminocyclohexyl]-3,7,8,10-tetraazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one

• ChemBase编号: 755477
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c12c3c(nn1c(cc(n2)C)C)NC(=O)CC3[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)C1CC(=O)Nc2c1c1nc(C)cc(n1n2)C
• InChI: InChI=1S/C17H23N5O/c1-9-7-10(2)22-17(19-9)15-13(8-14(23)20-16(15)21-22)11-3-5-12(18)6-4-11/h7,11-13H,3-6,8,18H2,1-2H3,(H,20,21,23)/t11-,12+,13?
• InChIKey: OGTYOXKKYDVGMP-FUNVUKJBSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-13-[(1s,4s)-4-aminocyclohexyl]-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-11-one
• IUPAC传统名: 4,6-dimethyl-13-[(1s,4s)-4-aminocyclohexyl]-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-11-one
• 别名: rac-10-(cis-4-aminocyclohexyl)-2,4-dimethyl-9,10-dihydropyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-8(7H)-one

理论计算性质

JChem

• Acid pKa: 11.437818
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5111929
• LogD (pH = 7.4): -1.2247874
• Log P: 1.2712965
• 摩尔折射率: 100.9822 cm^3
• 极化性: 33.75839 Å^3
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.27
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 1