[(2-ethylpyrimidin-4-yl)methyl][(8-methoxyquinolin-5-yl)methyl]methylamine

• ChemBase编号: 538768
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c12c(c(CN(Cc3nc(ncc3)CC)C)ccc2OC)cccn1
• Canonical SMILES: CCc1nccc(n1)CN(Cc1ccc(c2c1cccn2)OC)C
• InChI: InChI=1S/C19H22N4O/c1-4-18-20-11-9-15(22-18)13-23(2)12-14-7-8-17(24-3)19-16(14)6-5-10-21-19/h5-11H,4,12-13H2,1-3H3
• InChIKey: ZWHJTFHIOWHHJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethylpyrimidin-4-yl)methyl][(8-methoxyquinolin-5-yl)methyl]methylamine
• IUPAC传统名: [(2-ethylpyrimidin-4-yl)methyl][(8-methoxyquinolin-5-yl)methyl]methylamine
• 别名: 1-(2-ethylpyrimidin-4-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2213928
• LogD (pH = 7.4): 2.7441175
• Log P: 2.9787567
• 摩尔折射率: 94.9912 cm^3
• 极化性: 37.957047 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.02
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 6