2-cyclopropyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 599809
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: C(=O)(N[C@H](c1ncccc1C)C)c1cnc(nc1)C1CC1
• Canonical SMILES: O=C(c1cnc(nc1)C1CC1)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C16H18N4O/c1-10-4-3-7-17-14(10)11(2)20-16(21)13-8-18-15(19-9-13)12-5-6-12/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,20,21)/t11-/m0/s1
• InChIKey: GMJGFAWKJZGGPJ-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.139814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.910424
• LogD (pH = 7.4): 1.9580215
• Log P: 1.9586664
• 摩尔折射率: 80.1896 cm^3
• 极化性: 30.237429 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -0.73
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4