N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 582937
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)N(CC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)CN(C(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C17H20N4O2/c1-21(11-17(12-22)7-8-17)15(23)13-9-18-16(19-10-13)20-14-5-3-2-4-6-14/h2-6,9-10,22H,7-8,11-12H2,1H3,(H,18,19,20)
• InChIKey: DOKIASDQXYPUIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.812195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3442414
• LogD (pH = 7.4): 1.344245
• Log P: 1.3442466
• 摩尔折射率: 88.1411 cm^3
• 极化性: 33.05588 Å^3
• 极化表面积: 78.35 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: 2
• Log P: -0.13
• LOG S: -2.68
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6