methyl({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})[1-(pyridin-3-yl)ethyl]amine

• ChemBase编号: 318921
• 分子式: C20H22N4
• 平均质量: 318.41548
• 单一同位素质量: 318.18444672
• SMILES: c1(ncc(CN(C(c2cnccc2)C)C)cn1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN(C(c1cccnc1)C)C
• InChI: InChI=1S/C20H22N4/c1-15-6-4-7-18(10-15)20-22-11-17(12-23-20)14-24(3)16(2)19-8-5-9-21-13-19/h4-13,16H,14H2,1-3H3
• InChIKey: OBFUMLZCOXKRPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})[1-(pyridin-3-yl)ethyl]amine
• IUPAC传统名: methyl({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})[1-(pyridin-3-yl)ethyl]amine
• 别名: N-methyl-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1-pyridin-3-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8478906
• LogD (pH = 7.4): 3.4383621
• Log P: 3.7324185
• 摩尔折射率: 108.5918 cm^3
• 极化性: 38.222218 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: 2.7
• LOG S: -1.52
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5