N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 667223
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N(C(=O)c1cnc(nc1)C(C)C)C(C1CC1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C(C1CC1)NC(=O)c1cnc(nc1)C(C)C
• InChI: InChI=1S/C18H22N4O/c1-11(2)17-19-9-14(10-20-17)18(23)22-16(13-7-8-13)15-6-4-5-12(3)21-15/h4-6,9-11,13,16H,7-8H2,1-3H3,(H,22,23)
• InChIKey: KZQUKZKYLYMMBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-2-isopropylpyrimidine-5-carboxamide
• 别名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-2-isopropylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.136358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4637537
• LogD (pH = 7.4): 2.5327404
• Log P: 2.533697
• 摩尔折射率: 88.7355 cm^3
• 极化性: 33.917267 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -1.68
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5