1-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 558964
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C16H20N4O2/c1-12-17-7-8-20(12)11-16(5-6-16)10-18-15(22)13-3-4-14(21)19(2)9-13/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,18,22)
• InChIKey: MSISXFFVMRMVIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-6-oxopyridine-3-carboxamide
• 别名: 1-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.409922
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3221288
• LogD (pH = 7.4): -0.55313224
• Log P: -0.30977407
• 摩尔折射率: 83.8638 cm^3
• 极化性: 31.49921 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: -1.09
• LOG S: -1.77
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 5