6-methoxy-N-[(4-methylphenyl)(pyridin-4-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 364059
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c1(ncnc(c1)OC)NC(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: COc1ncnc(c1)NC(c1ccc(cc1)C)c1ccncc1
• InChI: InChI=1S/C18H18N4O/c1-13-3-5-14(6-4-13)18(15-7-9-19-10-8-15)22-16-11-17(23-2)21-12-20-16/h3-12,18H,1-2H3,(H,20,21,22)
• InChIKey: WKQMCKYWVUBURL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.796535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1762033
• LogD (pH = 7.4): 3.3556147
• Log P: 3.3582196
• 摩尔折射率: 91.786 cm^3
• 极化性: 34.082626 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: 3.25
• LOG S: -2.91
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5