N-(6-methoxypyridin-3-yl)-2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 313525
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(C(=O)Nc2cnc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cn1)NC(=O)N1CCCC1c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H21N5O2/c1-12-5-3-6-14-17(12)23-18(22-14)15-7-4-10-24(15)19(25)21-13-8-9-16(26-2)20-11-13/h3,5-6,8-9,11,15H,4,7,10H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: HDCQUCZRLWSYPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxypyridin-3-yl)-2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(6-methoxypyridin-3-yl)-2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carboxamide
• 别名: N-(6-methoxypyridin-3-yl)-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.778891
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.558469
• LogD (pH = 7.4): 2.755666
• Log P: 2.7589495
• 摩尔折射率: 99.1885 cm^3
• 极化性: 38.432503 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.67
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 3