4-methyl-2-{[4-(6-methyl-2-propylpyrimidin-4-yl)piperazin-1-yl]methyl}phenol

• ChemBase编号: 687571
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(nc(nc(c1)C)CCC)N1CCN(Cc2c(ccc(c2)C)O)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCN(CC1)Cc1cc(C)ccc1O
• InChI: InChI=1S/C20H28N4O/c1-4-5-19-21-16(3)13-20(22-19)24-10-8-23(9-11-24)14-17-12-15(2)6-7-18(17)25/h6-7,12-13,25H,4-5,8-11,14H2,1-3H3
• InChIKey: SUBLQEHBKXSLNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{[4-(6-methyl-2-propylpyrimidin-4-yl)piperazin-1-yl]methyl}phenol
• IUPAC传统名: 4-methyl-2-{[4-(6-methyl-2-propylpyrimidin-4-yl)piperazin-1-yl]methyl}phenol
• 别名: 4-methyl-2-{[4-(6-methyl-2-propylpyrimidin-4-yl)piperazin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.200901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.59374845
• LogD (pH = 7.4): 3.472397
• Log P: 4.0633073
• 摩尔折射率: 103.593 cm^3
• 极化性: 38.85322 Å^3
• 极化表面积: 52.49 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: 3.44
• LOG S: -3.03
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5