N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-6-(dimethylamino)pyridine-3-carboxamide

• ChemBase编号: 398825
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N(C(=O)c1cnc(N(C)C)cc1)C(c1ncccc1C)C1CC1
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C18H22N4O/c1-12-5-4-10-19-16(12)17(13-6-7-13)21-18(23)14-8-9-15(20-11-14)22(2)3/h4-5,8-11,13,17H,6-7H2,1-3H3,(H,21,23)
• InChIKey: VSGYZIMPTMACCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-6-(dimethylamino)pyridine-3-carboxamide
• IUPAC传统名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-6-(dimethylamino)pyridine-3-carboxamide
• 别名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-6-(dimethylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.5755205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4779139
• LogD (pH = 7.4): 2.624537
• Log P: 2.6266186
• 摩尔折射率: 91.2803 cm^3
• 极化性: 34.17868 Å^3
• 极化表面积: 58.12 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: 2.76
• LOG S: -2.52
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5