5-(6-methoxypyridin-3-yl)-4-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine

• ChemBase编号: 390636
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1c(N2CCN(CC2)C)ncc(c1c1ccc(cc1)C)c1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)c1cnc(nc1c1ccc(cc1)C)N1CCN(CC1)C
• InChI: InChI=1S/C22H25N5O/c1-16-4-6-17(7-5-16)21-19(18-8-9-20(28-3)23-14-18)15-24-22(25-21)27-12-10-26(2)11-13-27/h4-9,14-15H,10-13H2,1-3H3
• InChIKey: QPRUPPDAIAYLPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-methoxypyridin-3-yl)-4-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine
• IUPAC传统名: 5-(6-methoxypyridin-3-yl)-4-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine
• 别名: 5-(6-methoxypyridin-3-yl)-4-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.182104
• LogD (pH = 7.4): 3.7855322
• Log P: 4.0965214
• 摩尔折射率: 112.7084 cm^3
• 极化性: 45.04371 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.47
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4