{4-[2-(methylamino)-4-(4-methylphenyl)pyrimidin-5-yl]phenyl}methanol

• ChemBase编号: 695724
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: c1(c(cnc(n1)NC)c1ccc(cc1)CO)c1ccc(cc1)C
• Canonical SMILES: CNc1ncc(c(n1)c1ccc(cc1)C)c1ccc(cc1)CO
• InChI: InChI=1S/C19H19N3O/c1-13-3-7-16(8-4-13)18-17(11-21-19(20-2)22-18)15-9-5-14(12-23)6-10-15/h3-11,23H,12H2,1-2H3,(H,20,21,22)
• InChIKey: APOFVTLZPFXWIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[2-(methylamino)-4-(4-methylphenyl)pyrimidin-5-yl]phenyl}methanol
• IUPAC传统名: {4-[2-(methylamino)-4-(4-methylphenyl)pyrimidin-5-yl]phenyl}methanol
• 别名: {4-[2-(methylamino)-4-(4-methylphenyl)pyrimidin-5-yl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.9638
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.620365
• LogD (pH = 7.4): 3.6275795
• Log P: 3.6276722
• 摩尔折射率: 94.6196 cm^3
• 极化性: 37.7566 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.29
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4