(2S,4S)-4-amino-1-(3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanoyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 690927
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(c(nc2c1nccc2)CCC(=O)N1[C@H](C(=O)NC(C)C)C[C@@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)CCc1nc2c(n1C)nccc2
• InChI: InChI=1S/C18H26N6O2/c1-11(2)21-18(26)14-9-12(19)10-24(14)16(25)7-6-15-22-13-5-4-8-20-17(13)23(15)3/h4-5,8,11-12,14H,6-7,9-10,19H2,1-3H3,(H,21,26)/t12-,14-/m0/s1
• InChIKey: WQIRGKVAGMCPAB-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanoyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-(3-{3-methylimidazo[4,5-b]pyridin-2-yl}propanoyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-isopropyl-1-[3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)propanoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.311324
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6873846
• LogD (pH = 7.4): -2.4853451
• Log P: -0.74741924
• 摩尔折射率: 96.8431 cm^3
• 极化性: 38.334312 Å^3
• 极化表面积: 106.14 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: -0.5
• LOG S: -2.7
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5