(2S,4R)-4-amino-N-methyl-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 662703
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cnc(nc1)c1cccc(c1)C)N
• InChI: InChI=1S/C18H23N5O/c1-12-4-3-5-14(6-12)17-21-8-13(9-22-17)10-23-11-15(19)7-16(23)18(24)20-2/h3-6,8-9,15-16H,7,10-11,19H2,1-2H3,(H,20,24)/t15-,16+/m1/s1
• InChIKey: QKUDACITBICOOF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-methyl-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.311192
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0497847
• LogD (pH = 7.4): -0.8166366
• Log P: 1.1336664
• 摩尔折射率: 104.7825 cm^3
• 极化性: 37.004436 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.15
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4