N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase编号: 480698
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2nccnc2)C1)Cc1nc(ccc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(n1)C)NC(=O)c1nccnc1
• InChI: InChI=1S/C19H24N6O2/c1-3-21-19(27)17-9-15(24-18(26)16-10-20-7-8-22-16)12-25(17)11-14-6-4-5-13(2)23-14/h4-8,10,15,17H,3,9,11-12H2,1-2H3,(H,21,27)(H,24,26)/t15-,17-/m0/s1
• InChIKey: GYTREXUJPUQTHX-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.586643
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1302037
• LogD (pH = 7.4): -0.8568142
• Log P: -0.8519622
• 摩尔折射率: 99.7554 cm^3
• 极化性: 38.595848 Å^3
• 极化表面积: 100.11 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: 6
• 质子供体: 2
• Log P: -0.95
• LOG S: -1.08
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 6