N-[(3S,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]pyridine-4-carboxamide

• ChemBase编号: 756110
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2ccncc2)C1)Cc1ncc[nH]1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1ncc[nH]1)NC(=O)c1ccncc1)CC
• InChI: InChI=1S/C19H26N6O2/c1-3-24(4-2)19(27)16-11-15(12-25(16)13-17-21-9-10-22-17)23-18(26)14-5-7-20-8-6-14/h5-10,15-16H,3-4,11-13H2,1-2H3,(H,21,22)(H,23,26)/t15-,16-/m0/s1
• InChIKey: DJGPNBBTBLEMPR-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]pyridine-4-carboxamide
• 别名: N-[(3S,5S)-5-[(diethylamino)carbonyl]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]isonicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.608001
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1558169
• LogD (pH = 7.4): -0.50735253
• Log P: -0.4801293
• 摩尔折射率: 102.299 cm^3
• 极化性: 39.11166 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.83
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 7