N-[(3R,5S)-5-(ethylcarbamoyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-5-methylpyrazine-2-carboxamide

• ChemBase编号: 830550
• 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)c2ncc(nc2)C)C1)Cc1ccncc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccncc1)NC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C19H24N6O2/c1-3-21-19(27)17-8-15(12-25(17)11-14-4-6-20-7-5-14)24-18(26)16-10-22-13(2)9-23-16/h4-7,9-10,15,17H,3,8,11-12H2,1-2H3,(H,21,27)(H,24,26)/t15-,17+/m1/s1
• InChIKey: SFWUSCWVIVFUAI-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-5-methylpyrazine-2-carboxamide
• 别名: N-[(3R,5S)-5-[(ethylamino)carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-5-methylpyrazine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.889208
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6365322
• LogD (pH = 7.4): -0.9542671
• Log P: -0.9334341
• 摩尔折射率: 100.2776 cm^3
• 极化性: 38.594936 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