6-methyl-2-({4-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl}methyl)pyridin-3-ol

• ChemBase编号: 783810
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(ncc(c1)C)c1cc(N2CCN(Cc3nc(ccc3O)C)CC2)ncn1
• Canonical SMILES: Cc1ccc(c(n1)CN1CCN(CC1)c1ncnc(c1)n1ncc(c1)C)O
• InChI: InChI=1S/C19H23N7O/c1-14-10-22-26(11-14)19-9-18(20-13-21-19)25-7-5-24(6-8-25)12-16-17(27)4-3-15(2)23-16/h3-4,9-11,13,27H,5-8,12H2,1-2H3
• InChIKey: QKUIGCVBACNKHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({4-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl}methyl)pyridin-3-ol
• IUPAC传统名: 6-methyl-2-({4-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl}methyl)pyridin-3-ol
• 别名: 6-methyl-2-({4-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl}methyl)pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.35779
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.70237464
• LogD (pH = 7.4): 2.0332947
• Log P: 2.016562
• 摩尔折射率: 105.7368 cm^3
• 极化性: 38.922375 Å^3
• 极化表面积: 83.2 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: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.64
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 4