methyl[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 690154
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1c([nH]c2c1c(ccc2)C)CCN(Cc1cnc(nc1)N1CCOCC1)C
• Canonical SMILES: CN(Cc1cnc(nc1)N1CCOCC1)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H26N6O/c1-15-4-3-5-17-19(15)24-18(23-17)6-7-25(2)14-16-12-21-20(22-13-16)26-8-10-27-11-9-26/h3-5,12-13H,6-11,14H2,1-2H3,(H,23,24)
• InChIKey: QJDGXYQZSFIIPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-2-(4-methyl-1H-benzimidazol-2-yl)-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]ethanamine

理论计算性质

JChem

• 摩尔折射率: 107.3048 cm^3
• 极化性: 41.49507 Å^3
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.918287
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.51842636
• LogD (pH = 7.4): 1.6160805
• Log P: 2.3937936

Provided by Chembridge

• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.93