2-methyl-4-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}phenol

• ChemBase编号: 562918
• 分子式: C15H16N2O
• 平均质量: 240.30034
• 单一同位素质量: 240.12626314
• SMILES: c1(c2c(nc(n1)C)CCC2)c1cc(c(cc1)O)C
• Canonical SMILES: Cc1nc2CCCc2c(n1)c1ccc(c(c1)C)O
• InChI: InChI=1S/C15H16N2O/c1-9-8-11(6-7-14(9)18)15-12-4-3-5-13(12)16-10(2)17-15/h6-8,18H,3-5H2,1-2H3
• InChIKey: QNNZIKGKEXMSGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}phenol
• IUPAC传统名: 2-methyl-4-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}phenol
• 别名: 2-methyl-4-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.909255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6940713
• LogD (pH = 7.4): 3.6968277
• Log P: 3.698217
• 摩尔折射率: 71.5904 cm^3
• 极化性: 28.284924 Å^3
• 极化表面积: 46.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.65
• 极化表面积: 46.01 Å^2
• 可自由旋转的化学键: 1