2-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 318613
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(CC(=O)NCc2ncccc2)CCC1
• Canonical SMILES: O=C(CN1CCCC1c1nc2c([nH]1)cc(cc2)C)NCc1ccccn1
• InChI: InChI=1S/C20H23N5O/c1-14-7-8-16-17(11-14)24-20(23-16)18-6-4-10-25(18)13-19(26)22-12-15-5-2-3-9-21-15/h2-3,5,7-9,11,18H,4,6,10,12-13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: QTPBGNHCZOEJTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.609783
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1482788
• LogD (pH = 7.4): 1.8653641
• Log P: 1.8882318
• 摩尔折射率: 99.9027 cm^3
• 极化性: 40.00836 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -1.96
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5