6-ethyl-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 827757
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(ncnc(c1)CC)NC(c1ccc(cc1)OC)c1ccncc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)Nc1ncnc(c1)CC
• InChI: InChI=1S/C19H20N4O/c1-3-16-12-18(22-13-21-16)23-19(15-8-10-20-11-9-15)14-4-6-17(24-2)7-5-14/h4-13,19H,3H2,1-2H3,(H,21,22,23)
• InChIKey: PXJRYPVHRIPFEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]pyrimidin-4-amine
• 别名: 6-ethyl-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.536198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5009246
• LogD (pH = 7.4): 3.0697167
• Log P: 3.0822468
• 摩尔折射率: 95.6497 cm^3
• 极化性: 35.92154 Å^3
• 极化表面积: 59.93 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -2.78
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6