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

• ChemBase编号: 566159
• 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)NCC)C[C@H](NC(=O)c2cc(ncc2)CC)C1)Cc1nc[nH]c1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1nc[nH]c1)NC(=O)c1ccnc(c1)CC
• InChI: InChI=1S/C19H26N6O2/c1-3-14-7-13(5-6-22-14)18(26)24-15-8-17(19(27)21-4-2)25(10-15)11-16-9-20-12-23-16/h5-7,9,12,15,17H,3-4,8,10-11H2,1-2H3,(H,20,23)(H,21,27)(H,24,26)/t15-,17-/m0/s1
• InChIKey: MMTOJEJQXFJKIP-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.88885
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.94854116
• LogD (pH = 7.4): -0.2515147
• Log P: -0.22040185
• 摩尔折射率: 102.0229 cm^3
• 极化性: 39.035633 Å^3
• 极化表面积: 103.01 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: 3
• Log P: -1.11
• LOG S: -2.26
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 7