[(2-ethylpyrimidin-5-yl)methyl](methyl)(quinolin-6-ylmethyl)amine

• ChemBase编号: 692617
• 分子式: C18H20N4
• 平均质量: 292.3782
• 单一同位素质量: 292.16879666
• SMILES: n1c(ncc(CN(Cc2cc3c(nccc3)cc2)C)c1)CC
• Canonical SMILES: CCc1ncc(cn1)CN(Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C18H20N4/c1-3-18-20-10-15(11-21-18)13-22(2)12-14-6-7-17-16(9-14)5-4-8-19-17/h4-11H,3,12-13H2,1-2H3
• InChIKey: IOTXODYEIFKZFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethylpyrimidin-5-yl)methyl](methyl)(quinolin-6-ylmethyl)amine
• IUPAC传统名: [(2-ethylpyrimidin-5-yl)methyl](methyl)(quinolin-6-ylmethyl)amine
• 别名: 1-(2-ethylpyrimidin-5-yl)-N-methyl-N-(quinolin-6-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.78284717
• LogD (pH = 7.4): 2.5161908
• Log P: 3.0157304
• 摩尔折射率: 89.0502 cm^3
• 极化性: 35.470577 Å^3
• 极化表面积: 41.91 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: 0
• Log P: 1.98
• LOG S: -2.02
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5