(2S,4R)-4-amino-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 640107
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)Cc1cnc(nc1)c1c(C)cccc1
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C20H27N5O/c1-13(2)24-20(26)18-8-16(21)12-25(18)11-15-9-22-19(23-10-15)17-7-5-4-6-14(17)3/h4-7,9-10,13,16,18H,8,11-12,21H2,1-3H3,(H,24,26)/t16-,18+/m1/s1
• InChIKey: YTHIDDJRSGYALK-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-isopropyl-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-isopropyl-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.197523
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2937697
• LogD (pH = 7.4): -0.056517053
• Log P: 1.893945
• 摩尔折射率: 113.9499 cm^3
• 极化性: 40.69309 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.81
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5