N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 581855
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1nnn(c1)[C@H]1CC[C@@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H25N7O2/c1-11-9-12(2)23(17(26)20-11)8-7-19-16(25)15-10-24(22-21-15)14-5-3-13(18)4-6-14/h9-10,13-14H,3-8,18H2,1-2H3,(H,19,25)/t13-,14+
• InChIKey: GKNJXVGJLAQQAT-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7317915
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3779054
• LogD (pH = 7.4): -3.0896506
• Log P: -0.522828
• 摩尔折射率: 109.5648 cm^3
• 极化性: 36.62809 Å^3
• 极化表面积: 118.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.66
• LOG S: -1.71
• 极化表面积: 120.72 Å^2
• 可自由旋转的化学键: 5