4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-5-(pyridin-4-yl)pyrimidin-2-amine

• ChemBase编号: 652181
• 分子式: C22H19N5
• 平均质量: 353.41976
• 单一同位素质量: 353.16404563
• SMILES: c1(c(cnc(n1)NCc1cnccc1)c1ccncc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(NCc2cccnc2)ncc1c1ccncc1
• InChI: InChI=1S/C22H19N5/c1-16-4-6-19(7-5-16)21-20(18-8-11-23-12-9-18)15-26-22(27-21)25-14-17-3-2-10-24-13-17/h2-13,15H,14H2,1H3,(H,25,26,27)
• InChIKey: ZMCBVZIEXGDJGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-5-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-5-(pyridin-4-yl)pyrimidin-2-amine
• 别名: 4-(4-methylphenyl)-5-pyridin-4-yl-N-(pyridin-3-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.657086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5620697
• LogD (pH = 7.4): 3.682471
• Log P: 3.6841502
• 摩尔折射率: 108.1025 cm^3
• 极化性: 43.10334 Å^3
• 极化表面积: 63.59 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: 2.97
• LOG S: -3.02
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5