6-amino-N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 855883
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cnc(cc2)N)C1)Cc1n(ccn1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1nccn1C)NC(=O)c1ccc(nc1)N
• InChI: InChI=1S/C18H25N7O2/c1-3-20-18(27)14-8-13(10-25(14)11-16-21-6-7-24(16)2)23-17(26)12-4-5-15(19)22-9-12/h4-7,9,13-14H,3,8,10-11H2,1-2H3,(H2,19,22)(H,20,27)(H,23,26)/t13-,14-/m0/s1
• InChIKey: RQDCATBWJJQTAX-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-amino-N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: 6-amino-N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.544542
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8537512
• LogD (pH = 7.4): -1.0942442
• Log P: -1.0714056
• 摩尔折射率: 102.5643 cm^3
• 极化性: 38.35061 Å^3
• 极化表面积: 118.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.35
• LOG S: -2.92
• 极化表面积: 118.17 Å^2
• 可自由旋转的化学键: 6