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

• ChemBase编号: 474116
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c1(nc(nc(c1)CCC)C)N1CCN(Cc2c(ccc(c2)Cl)O)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCN(CC1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C19H25ClN4O/c1-3-4-17-12-19(22-14(2)21-17)24-9-7-23(8-10-24)13-15-11-16(20)5-6-18(15)25/h5-6,11-12,25H,3-4,7-10,13H2,1-2H3
• InChIKey: JZKRHPIMLLVLJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.305868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4947736
• LogD (pH = 7.4): 4.043492
• Log P: 4.123174
• 摩尔折射率: 103.3566 cm^3
• 极化性: 38.944115 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: 3.95
• LOG S: -3.62
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5