(2S,4S)-4-amino-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 555640
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)c2c(nc(nc2)C)c2ccccc2)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1cnc(nc1c1ccccc1)C
• InChI: InChI=1S/C20H25N5O2/c1-12(2)23-19(26)17-9-15(21)11-25(17)20(27)16-10-22-13(3)24-18(16)14-7-5-4-6-8-14/h4-8,10,12,15,17H,9,11,21H2,1-3H3,(H,23,26)/t15-,17-/m0/s1
• InChIKey: DDKBXBBSEQLKBN-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-isopropyl-1-[(2-methyl-4-phenylpyrimidin-5-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.09968
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1666133
• LogD (pH = 7.4): -0.83323157
• Log P: 0.9117314
• 摩尔折射率: 103.2153 cm^3
• 极化性: 40.830105 Å^3
• 极化表面积: 101.21 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: -0.99
• LOG S: -2.34
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4