2-methyl-4-phenyl-N-[(3R)-pyrrolidin-3-yl]pyrimidine-5-carboxamide

• ChemBase编号: 464303
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: c1(C(=O)N[C@@H]2CCNC2)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N[C@H]1CNCC1
• InChI: InChI=1S/C16H18N4O/c1-11-18-10-14(16(21)20-13-7-8-17-9-13)15(19-11)12-5-3-2-4-6-12/h2-6,10,13,17H,7-9H2,1H3,(H,20,21)/t13-/m1/s1
• InChIKey: ZNEOGXCDJOZDEI-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-phenyl-N-[(3R)-pyrrolidin-3-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-methyl-4-phenyl-N-[(3R)-pyrrolidin-3-yl]pyrimidine-5-carboxamide
• 别名: 2-methyl-4-phenyl-N-[(3R)-pyrrolidin-3-yl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.111247
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.191808
• LogD (pH = 7.4): -1.6892275
• Log P: 1.1652015
• 摩尔折射率: 81.377 cm^3
• 极化性: 32.266594 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -1.73
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3