2-cyclopropyl-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 579723
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(C(=O)N(CC2(CO)CCCC2)C)c(nc(nc1)C1CC1)C
• Canonical SMILES: OCC1(CCCC1)CN(C(=O)c1cnc(nc1C)C1CC1)C
• InChI: InChI=1S/C17H25N3O2/c1-12-14(9-18-15(19-12)13-5-6-13)16(22)20(2)10-17(11-21)7-3-4-8-17/h9,13,21H,3-8,10-11H2,1-2H3
• InChIKey: VZJIDDZBGQLQOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N,4-dimethylpyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.07052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4868516
• LogD (pH = 7.4): 1.4869454
• Log P: 1.4869466
• 摩尔折射率: 85.526 cm^3
• 极化性: 32.493736 Å^3
• 极化表面积: 66.32 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: 0.39
• LOG S: -1.75
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5