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

• ChemBase编号: 469284
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)Cc1cnc(c2c3c(ccc2)cccc3)nc1
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C23H27N5O/c1-15(2)27-23(29)21-10-18(24)14-28(21)13-16-11-25-22(26-12-16)20-9-5-7-17-6-3-4-8-19(17)20/h3-9,11-12,15,18,21H,10,13-14,24H2,1-2H3,(H,27,29)/t18-,21+/m1/s1
• InChIKey: KXRMAISNEJWJTR-NQIIRXRSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3338
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7918025
• LogD (pH = 7.4): 0.4445798
• Log P: 2.395008
• 摩尔折射率: 125.3589 cm^3
• 极化性: 46.49037 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: 2.19
• LOG S: -3.91
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5