2,6-dimethyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)pyridine-4-carboxamide

• ChemBase编号: 530292
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)c1cc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)cc(c1)C(=O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C17H22N4O/c1-12-8-15(9-13(2)20-12)16(22)19-10-17(4-5-17)11-21-7-6-18-14(21)3/h6-9H,4-5,10-11H2,1-3H3,(H,19,22)
• InChIKey: WVAPHKSMUQZOQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)pyridine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)pyridine-4-carboxamide
• 别名: 2,6-dimethyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.422646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.40193135
• LogD (pH = 7.4): 0.44606373
• Log P: 0.6905307
• 摩尔折射率: 85.2629 cm^3
• 极化性: 32.445507 Å^3
• 极化表面积: 59.81 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: 0.84
• LOG S: -2.09
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5