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

• ChemBase编号: 722753
• 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)CC1CNCCC1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C17H25N7O2/c1-12-8-13(2)24(17(26)20-12)7-6-19-16(25)15-11-23(22-21-15)10-14-4-3-5-18-9-14/h8,11,14,18H,3-7,9-10H2,1-2H3,(H,19,25)
• InChIKey: WTMBTTQEEYXNRA-UHFFFAOYSA-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-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.73259
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7407951
• LogD (pH = 7.4): -3.2690513
• Log P: -0.66014445
• 摩尔折射率: 110.0992 cm^3
• 极化性: 36.628223 Å^3
• 极化表面积: 104.51 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: -0.79
• LOG S: -2.46
• 极化表面积: 106.73 Å^2
• 可自由旋转的化学键: 6