(1R,5S,6R)-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 762297
• 分子式: C22H25N7O
• 平均质量: 403.4802
• 单一同位素质量: 403.21205846
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1nnc([nH]1)C)CN(C2)Cc1cnc(nc1)c1c(C)cccc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1cnc(nc1)c1ccccc1C)NCc1nnc([nH]1)C
• InChI: InChI=1S/C22H25N7O/c1-13-5-3-4-6-16(13)21-23-7-15(8-24-21)10-29-11-17-18(12-29)20(17)22(30)25-9-19-26-14(2)27-28-19/h3-8,17-18,20H,9-12H2,1-2H3,(H,25,30)(H,26,27,28)/t17-,18+,20+
• InChIKey: MTAKMNRVPYAORA-RUYXUALKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6R)-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-3-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.330827
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0212836
• LogD (pH = 7.4): -0.23007634
• Log P: 0.64503753
• 摩尔折射率: 126.3084 cm^3
• 极化性: 43.87638 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.68
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 6