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

• ChemBase编号: 341816
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(C(=O)N2CCN(Cc3c(CO)cccc3)CC2)c(nc(nc1)N)C
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)c1cnc(nc1C)N
• InChI: InChI=1S/C18H23N5O2/c1-13-16(10-20-18(19)21-13)17(25)23-8-6-22(7-9-23)11-14-4-2-3-5-15(14)12-24/h2-5,10,24H,6-9,11-12H2,1H3,(H2,19,20,21)
• InChIKey: XJQNFNVECNSDKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.908691
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8782105
• LogD (pH = 7.4): 0.08527736
• Log P: 0.13320105
• 摩尔折射率: 98.3106 cm^3
• 极化性: 36.340355 Å^3
• 极化表面积: 95.58 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: 2
• Log P: 0.41
• LOG S: -2.04
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4