1-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(methylamino)ethan-1-one

• ChemBase编号: 439603
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(C(=O)CNC)CCC1
• Canonical SMILES: CNCC(=O)N1CCCC1c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C15H20N4O/c1-10-5-3-6-11-14(10)18-15(17-11)12-7-4-8-19(12)13(20)9-16-2/h3,5-6,12,16H,4,7-9H2,1-2H3,(H,17,18)
• InChIKey: BHINWJAEAOYNMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(methylamino)ethan-1-one
• IUPAC传统名: 1-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(methylamino)ethanone
• 别名: N-methyl-2-[2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethanamine

理论计算性质

JChem

• Acid pKa: 11.904601
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0355337
• LogD (pH = 7.4): -0.28618488
• Log P: 1.1405872
• 摩尔折射率: 77.5712 cm^3
• 极化性: 31.310669 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.16
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3