1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 594166
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CN(Cc2ccncc2)C)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC1c1nc2c([nH]1)ccc(c2)F)Cc1ccncc1
• InChI: InChI=1S/C20H22FN5O/c1-25(12-14-6-8-22-9-7-14)13-19(27)26-10-2-3-18(26)20-23-16-5-4-15(21)11-17(16)24-20/h4-9,11,18H,2-3,10,12-13H2,1H3,(H,23,24)
• InChIKey: WAKSONJPFVZDNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: 2-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-N-methyl-2-oxo-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 11.467262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17996038
• LogD (pH = 7.4): 1.5493618
• Log P: 1.6597164
• 摩尔折射率: 100.4968 cm^3
• 极化性: 39.72141 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: 1.96
• LOG S: -2.25
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5