2-(methylamino)-N-{1-[(4-methylphenyl)methyl]cyclopropyl}pyrimidine-5-carboxamide

• ChemBase编号: 547290
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: C1(NC(=O)c2cnc(nc2)NC)(CC1)Cc1ccc(cc1)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)NC1(CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C17H20N4O/c1-12-3-5-13(6-4-12)9-17(7-8-17)21-15(22)14-10-19-16(18-2)20-11-14/h3-6,10-11H,7-9H2,1-2H3,(H,21,22)(H,18,19,20)
• InChIKey: QWTCSIYNRFOBLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-{1-[(4-methylphenyl)methyl]cyclopropyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(methylamino)-N-{1-[(4-methylphenyl)methyl]cyclopropyl}pyrimidine-5-carboxamide
• 别名: 2-(methylamino)-N-[1-(4-methylbenzyl)cyclopropyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.941467
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1914089
• LogD (pH = 7.4): 2.1915035
• Log P: 2.191505
• 摩尔折射率: 88.3468 cm^3
• 极化性: 32.350266 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.87
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5