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

• ChemBase编号: 733873
• 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)c2cnc(cc2)C)C1)Cc1n(ccn1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1nccn1C)NC(=O)c1ccc(nc1)C
• InChI: InChI=1S/C19H26N6O2/c1-4-20-19(27)16-9-15(11-25(16)12-17-21-7-8-24(17)3)23-18(26)14-6-5-13(2)22-10-14/h5-8,10,15-16H,4,9,11-12H2,1-3H3,(H,20,27)(H,23,26)/t15-,16+/m1/s1
• InChIKey: YBZPYYZSVLUSCW-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.160271
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3262225
• LogD (pH = 7.4): -0.7256538
• Log P: -0.70556706
• 摩尔折射率: 102.1419 cm^3
• 极化性: 38.95819 Å^3
• 极化表面积: 92.15 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: 2
• Log P: -0.18
• LOG S: -3.06
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6