2-[methyl(pyridin-3-ylmethyl)amino]-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 756962
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)CN(Cc2cnccc2)C)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC1c1nc2c([nH]1)cc(cc2)C)Cc1cccnc1
• InChI: InChI=1S/C21H25N5O/c1-15-7-8-17-18(11-15)24-21(23-17)19-6-4-10-26(19)20(27)14-25(2)13-16-5-3-9-22-12-16/h3,5,7-9,11-12,19H,4,6,10,13-14H2,1-2H3,(H,23,24)
• InChIKey: OCHDAJHDRJFAJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.603719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6115998
• LogD (pH = 7.4): 1.9430681
• Log P: 2.0304358
• 摩尔折射率: 105.3216 cm^3
• 极化性: 41.852398 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 2.22
• LOG S: -2.45
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5