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

• ChemBase编号: 694619
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(nccc1)c1cc(c(CN2CC(c3nc(nc(c3)O)C)CCC2)cc1)C
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C21H25N5O/c1-15-11-19(26-10-4-8-22-26)7-6-17(15)13-25-9-3-5-18(14-25)20-12-21(27)24-16(2)23-20/h4,6-8,10-12,18H,3,5,9,13-14H2,1-2H3,(H,23,24,27)
• InChIKey: MXXOAJHAUYFWCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-(1-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.676736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7394427
• LogD (pH = 7.4): 2.455672
• Log P: 3.8924508
• 摩尔折射率: 107.8204 cm^3
• 极化性: 41.1149 Å^3
• 极化表面积: 67.07 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: 1
• Log P: 1.55
• LOG S: -2.17
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4