5-{2-[(dimethylamino)methyl]phenyl}-N-methyl-4-(4-methylphenyl)pyrimidin-2-amine

• ChemBase编号: 715812
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: c1(c(nc(nc1)NC)c1ccc(cc1)C)c1c(CN(C)C)cccc1
• Canonical SMILES: CNc1ncc(c(n1)c1ccc(cc1)C)c1ccccc1CN(C)C
• InChI: InChI=1S/C21H24N4/c1-15-9-11-16(12-10-15)20-19(13-23-21(22-2)24-20)18-8-6-5-7-17(18)14-25(3)4/h5-13H,14H2,1-4H3,(H,22,23,24)
• InChIKey: OGWIVKGYFHKWAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(dimethylamino)methyl]phenyl}-N-methyl-4-(4-methylphenyl)pyrimidin-2-amine
• IUPAC传统名: 5-{2-[(dimethylamino)methyl]phenyl}-N-methyl-4-(4-methylphenyl)pyrimidin-2-amine
• 别名: 5-{2-[(dimethylamino)methyl]phenyl}-N-methyl-4-(4-methylphenyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.698107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98287123
• LogD (pH = 7.4): 2.3725543
• Log P: 4.3364186
• 摩尔折射率: 106.3464 cm^3
• 极化性: 42.422516 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 3.92
• LOG S: -3.96
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5