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

• ChemBase编号: 650940
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNC(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C17H25N7O2/c1-12-10-16(25)21-15(20-12)5-8-19-17(26)14-11-24(23-22-14)9-6-13-4-2-3-7-18-13/h10-11,13,18H,2-9H2,1H3,(H,19,26)(H,20,21,25)
• InChIKey: DBSVJSROOGXZAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.217566
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.504873
• LogD (pH = 7.4): -2.8579426
• Log P: -1.2149278
• 摩尔折射率: 109.6326 cm^3
• 极化性: 36.628235 Å^3
• 极化表面积: 113.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.87
• LOG S: -2.39
• 极化表面积: 117.59 Å^2
• 可自由旋转的化学键: 7