N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 486981
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: N(C(=O)c1cc(ncc1)NC)C(C1CC1)c1nccc(c1)C
• Canonical SMILES: CNc1nccc(c1)C(=O)NC(c1nccc(c1)C)C1CC1
• InChI: InChI=1S/C17H20N4O/c1-11-5-7-19-14(9-11)16(12-3-4-12)21-17(22)13-6-8-20-15(10-13)18-2/h5-10,12,16H,3-4H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: CQCWRMIWCZFULA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(methylamino)pyridine-4-carboxamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.274715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8216622
• LogD (pH = 7.4): 1.9889762
• Log P: 1.9913529
• 摩尔折射率: 87.0455 cm^3
• 极化性: 32.33671 Å^3
• 极化表面积: 66.91 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: 2.36
• LOG S: -2.07
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5