N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 652911
• 分子式: C15H22N8O
• 平均质量: 330.38818
• 单一同位素质量: 330.19165736
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N(Cc1cnc(nc1)N)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N(Cc1cnc(nc1)N)C
• InChI: InChI=1S/C15H22N8O/c1-22(8-10-6-18-15(17)19-7-10)14(24)13-9-23(21-20-13)12-4-2-11(16)3-5-12/h6-7,9,11-12H,2-5,8,16H2,1H3,(H2,17,18,19)/t11-,12+
• InChIKey: UGZYVHIXZGFDOS-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.580029
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.3697255
• LogD (pH = 7.4): -3.0806148
• Log P: -0.33943418
• 摩尔折射率: 102.0827 cm^3
• 极化性: 33.549988 Å^3
• 极化表面积: 128.84 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: 6
• 质子供体: 2
• Log P: -2.42
• LOG S: -0.85
• 极化表面积: 128.84 Å^2
• 可自由旋转的化学键: 4