2-amino-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)pyridine-4-carboxamide

• ChemBase编号: 715706
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)c1cc(ncc1)N
• Canonical SMILES: Nc1nccc(c1)C(=O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C15H19N5O/c1-11-17-6-7-20(11)10-15(3-4-15)9-19-14(21)12-2-5-18-13(16)8-12/h2,5-8H,3-4,9-10H2,1H3,(H2,16,18)(H,19,21)
• InChIKey: HCPQKHNNESQIMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)pyridine-4-carboxamide
• IUPAC传统名: 2-amino-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)pyridine-4-carboxamide
• 别名: 2-amino-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.348282
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.95116735
• LogD (pH = 7.4): -0.05199917
• Log P: 0.19332194
• 摩尔折射率: 81.0938 cm^3
• 极化性: 30.067627 Å^3
• 极化表面积: 85.83 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: 2
• Log P: 0.12
• LOG S: -2.69
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5