N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 513101
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: C(=O)(NC(C1CC1)c1nccc(c1)C)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)NC(c1nccc(c1)C)C1CC1
• InChI: InChI=1S/C18H22N4O/c1-3-4-15-14(10-19-11-21-15)18(23)22-17(13-5-6-13)16-9-12(2)7-8-20-16/h7-11,13,17H,3-6H2,1-2H3,(H,22,23)
• InChIKey: IOFDSSPCRZKQLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-4-propylpyrimidine-5-carboxamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-4-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1563835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4188752
• LogD (pH = 7.4): 2.4937036
• Log P: 2.494754
• 摩尔折射率: 89.1788 cm^3
• 极化性: 33.914886 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -1.99
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6