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

• ChemBase编号: 746992
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(c(cnc(n1)NCC1CCOCC1)c1ccncc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(NCC2CCOCC2)ncc1c1ccncc1
• InChI: InChI=1S/C22H24N4O/c1-16-2-4-19(5-3-16)21-20(18-6-10-23-11-7-18)15-25-22(26-21)24-14-17-8-12-27-13-9-17/h2-7,10-11,15,17H,8-9,12-14H2,1H3,(H,24,25,26)
• InChIKey: WHINSNMOVIKJQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.818874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5488045
• LogD (pH = 7.4): 3.59846
• Log P: 3.5991364
• 摩尔折射率: 108.9403 cm^3
• 极化性: 43.53853 Å^3
• 极化表面积: 59.93 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: 3.27
• LOG S: -4.62
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5