[2-({4-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperazin-1-yl}methyl)phenyl]methanol

• ChemBase编号: 773408
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2CCN(Cc3c(CO)cccc3)CC2)c(nc(nc1)C(C)C)C
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C21H28N4O2/c1-15(2)20-22-12-19(16(3)23-20)21(27)25-10-8-24(9-11-25)13-17-6-4-5-7-18(17)14-26/h4-7,12,15,26H,8-11,13-14H2,1-3H3
• InChIKey: SKFYSBHTEPIKDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({4-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperazin-1-yl}methyl)phenyl]methanol
• IUPAC传统名: (2-{[4-(2-isopropyl-4-methylpyrimidine-5-carbonyl)piperazin-1-yl]methyl}phenyl)methanol
• 别名: [2-({4-[(2-isopropyl-4-methylpyrimidin-5-yl)carbonyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0052859
• LogD (pH = 7.4): 1.9381337
• Log P: 1.9822795
• 摩尔折射率: 107.49 cm^3
• 极化性: 40.63791 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.46
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5