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

• ChemBase编号: 329059
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C18H24N6O/c1-12(2)23-18(25)16-7-14(19)11-24(16)10-13-8-21-17(22-9-13)15-5-3-4-6-20-15/h3-6,8-9,12,14,16H,7,10-11,19H2,1-2H3,(H,23,25)/t14-,16+/m1/s1
• InChIKey: YJKXRWREMPHNKR-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.121399
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6347675
• LogD (pH = 7.4): -1.4027734
• Log P: 0.5474841
• 摩尔折射率: 106.3798 cm^3
• 极化性: 38.030937 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.85
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5