1-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-imidazole-5-carboxamide

• ChemBase编号: 747077
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(n(cnc1)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1cncn1C)CCNC2
• InChI: InChI=1S/C15H19N5O/c1-10-13(12-3-4-16-5-11(12)6-18-10)7-19-15(21)14-8-17-9-20(14)2/h6,8-9,16H,3-5,7H2,1-2H3,(H,19,21)
• InChIKey: KZKHLHZQMLBTKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-imidazole-5-carboxamide
• IUPAC传统名: 3-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]imidazole-4-carboxamide
• 别名: 1-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.553091
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8336208
• LogD (pH = 7.4): -2.189246
• Log P: -0.6908225
• 摩尔折射率: 81.3669 cm^3
• 极化性: 30.288834 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.39
• LOG S: -0.96
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3