6-(aminomethyl)-N-[2-(2,3-dimethoxyphenyl)ethyl]-2-methylpyrimidin-4-amine

• ChemBase编号: 377380
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1c(cc(nc1C)CN)NCCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(CCNc2cc(CN)nc(n2)C)cccc1OC
• InChI: InChI=1S/C16H22N4O2/c1-11-19-13(10-17)9-15(20-11)18-8-7-12-5-4-6-14(21-2)16(12)22-3/h4-6,9H,7-8,10,17H2,1-3H3,(H,18,19,20)
• InChIKey: CFTAFNZVTSQJHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-N-[2-(2,3-dimethoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
• IUPAC传统名: 6-(aminomethyl)-N-[2-(2,3-dimethoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
• 别名: 6-(aminomethyl)-N-[2-(2,3-dimethoxyphenyl)ethyl]-2-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1475327
• LogD (pH = 7.4): 0.5368457
• Log P: 1.6369175
• 摩尔折射率: 88.0992 cm^3
• 极化性: 33.041565 Å^3
• 极化表面积: 82.29 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: 2
• Log P: 1.53
• LOG S: -1.7
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 7