N-methyl-4-(4-methylphenyl)-N-[(3-methylpyridin-4-yl)methyl]-5-(pyridin-4-yl)pyrimidin-2-amine

• ChemBase编号: 841922
• 分子式: C24H23N5
• 平均质量: 381.47292
• 单一同位素质量: 381.19534576
• SMILES: n1c(ncc(c1c1ccc(cc1)C)c1ccncc1)N(Cc1c(cncc1)C)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1ccncc1)N(Cc1ccncc1C)C
• InChI: InChI=1S/C24H23N5/c1-17-4-6-20(7-5-17)23-22(19-8-11-25-12-9-19)15-27-24(28-23)29(3)16-21-10-13-26-14-18(21)2/h4-15H,16H2,1-3H3
• InChIKey: LSVXYPRLNABASN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(4-methylphenyl)-N-[(3-methylpyridin-4-yl)methyl]-5-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-4-(4-methylphenyl)-N-[(3-methylpyridin-4-yl)methyl]-5-(pyridin-4-yl)pyrimidin-2-amine
• 别名: N-methyl-4-(4-methylphenyl)-N-[(3-methylpyridin-4-yl)methyl]-5-pyridin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.5097413
• LogD (pH = 7.4): 4.8268437
• Log P: 4.8328376
• 摩尔折射率: 117.3785 cm^3
• 极化性: 46.71586 Å^3
• 极化表面积: 54.8 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: 0
• Log P: 3.83
• LOG S: -3.95
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5