[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl](methyl){[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 739924
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(Cc1cnc(nc1)N1CCCC1)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(Cc1cnc(nc1)N1CCCC1)C
• InChI: InChI=1S/C20H26N6O/c1-25(14-15-12-21-20(22-13-15)26-8-3-4-9-26)10-7-19-23-17-6-5-16(27-2)11-18(17)24-19/h5-6,11-13H,3-4,7-10,14H2,1-2H3,(H,23,24)
• InChIKey: ZTJAJXWOHRKDOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl](methyl){[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl](methyl){[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}amine
• 别名: 2-(5-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 12.764794
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.62545997
• LogD (pH = 7.4): 1.5754477
• Log P: 2.3469987
• 摩尔折射率: 107.1933 cm^3
• 极化性: 41.55522 Å^3
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.36
• LOG S: -3.73
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 7