N-methyl-4-(4-methylphenyl)-5-(pyridin-4-yl)-N-(pyrimidin-4-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 749473
• 分子式: C22H20N6
• 平均质量: 368.4344
• 单一同位素质量: 368.17494467
• SMILES: n1c(ncc(c1c1ccc(cc1)C)c1ccncc1)N(Cc1ncncc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1ccncc1)N(Cc1ccncn1)C
• InChI: InChI=1S/C22H20N6/c1-16-3-5-18(6-4-16)21-20(17-7-10-23-11-8-17)13-25-22(27-21)28(2)14-19-9-12-24-15-26-19/h3-13,15H,14H2,1-2H3
• InChIKey: DTMGRJGVRCDLRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(4-methylphenyl)-5-(pyridin-4-yl)-N-(pyrimidin-4-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-4-(4-methylphenyl)-5-(pyridin-4-yl)-N-(pyrimidin-4-ylmethyl)pyrimidin-2-amine
• 别名: N-methyl-4-(4-methylphenyl)-5-pyridin-4-yl-N-(pyrimidin-4-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6477327
• LogD (pH = 7.4): 3.6944153
• Log P: 3.69505
• 摩尔折射率: 110.6363 cm^3
• 极化性: 44.012756 Å^3
• 极化表面积: 67.69 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: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.95
• 极化表面积: 67.69 Å^2
• 可自由旋转的化学键: 5