(2S,4S)-4-amino-N-methyl-1-(4-propylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 493546
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: N1(C(=O)c2c(ncnc2)CCC)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CCCc1ncncc1C(=O)N1C[C@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C14H21N5O2/c1-3-4-11-10(6-17-8-18-11)14(21)19-7-9(15)5-12(19)13(20)16-2/h6,8-9,12H,3-5,7,15H2,1-2H3,(H,16,20)/t9-,12-/m0/s1
• InChIKey: ISMMDVAXOPCIRB-CABZTGNLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.002212
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.057563
• LogD (pH = 7.4): -2.855484
• Log P: -1.1179063
• 摩尔折射率: 78.4787 cm^3
• 极化性: 29.919464 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: -2.23
• LOG S: -0.73
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4