N-[(3R,5S)-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 385017
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c1(C(=O)N[C@@H]2C[C@@H](C(=O)N3Cc4c([nH]cn4)CC3)NC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)[C@H]1NC[C@@H](C1)NC(=O)c1c(C)noc1C
• InChI: InChI=1S/C17H22N6O3/c1-9-15(10(2)26-22-9)16(24)21-11-5-13(18-6-11)17(25)23-4-3-12-14(7-23)20-8-19-12/h8,11,13,18H,3-7H2,1-2H3,(H,19,20)(H,21,24)/t11-,13+/m1/s1
• InChIKey: GASFNTDDTTVDQL-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: 3,5-dimethyl-N-[(3R,5S)-5-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)pyrrolidin-3-yl]isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.403317
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.4940104
• LogD (pH = 7.4): -3.5088391
• Log P: -1.9241502
• 摩尔折射率: 94.2955 cm^3
• 极化性: 35.199924 Å^3
• 极化表面积: 116.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.98
• LOG S: -1.42
• 极化表面积: 116.15 Å^2
• 可自由旋转的化学键: 3