N-[(3R,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-4-methyl-1H-imidazole-2-carboxamide

• ChemBase编号: 485318
• 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)c2nc(c[nH]2)C)C1)Cc1c(nccc1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccnc1N)NC(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C18H25N7O2/c1-3-20-17(26)14-7-13(24-18(27)16-22-8-11(2)23-16)10-25(14)9-12-5-4-6-21-15(12)19/h4-6,8,13-14H,3,7,9-10H2,1-2H3,(H2,19,21)(H,20,26)(H,22,23)(H,24,27)/t13-,14+/m1/s1
• InChIKey: BVZPVALENGGPKL-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-4-methyl-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-4-methyl-1H-imidazole-2-carboxamide
• 别名: (4R)-1-[(2-aminopyridin-3-yl)methyl]-N-ethyl-4-{[(4-methyl-1H-imidazol-2-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.277138
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.6659548
• LogD (pH = 7.4): -0.88113606
• Log P: -0.85933316
• 摩尔折射率: 102.4093 cm^3
• 极化性: 38.36431 Å^3
• 极化表面积: 129.03 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: 4
• Log P: -0.86
• LOG S: -2.48
• 极化表面积: 129.03 Å^2
• 可自由旋转的化学键: 6