N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-6-methoxypyrimidin-4-amine

• ChemBase编号: 720140
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(ncnc(c1)OC)NC(c1cc(c(cc1)C)C)c1cnccc1
• Canonical SMILES: COc1ncnc(c1)NC(c1ccc(c(c1)C)C)c1cccnc1
• InChI: InChI=1S/C19H20N4O/c1-13-6-7-15(9-14(13)2)19(16-5-4-8-20-11-16)23-17-10-18(24-3)22-12-21-17/h4-12,19H,1-3H3,(H,21,22,23)
• InChIKey: QGEOYRBHIIJROV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-6-methoxypyrimidin-4-amine
• IUPAC传统名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-6-methoxypyrimidin-4-amine
• 别名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-6-methoxypyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.728253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7318544
• LogD (pH = 7.4): 3.8697145
• Log P: 3.871641
• 摩尔折射率: 96.8272 cm^3
• 极化性: 35.848034 Å^3
• 极化表面积: 59.93 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: 1
• Log P: 3.7
• LOG S: -3.4
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5