6-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-3-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 684042
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C20H23N5O2/c1-12-16-7-6-15(27-3)9-18(16)24-20(21-12)25-8-4-5-14(11-25)17-10-19(26)23-13(2)22-17/h6-7,9-10,14H,4-5,8,11H2,1-3H3,(H,22,23,26)
• InChIKey: HXVJXDSCSMFMFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• 别名: 6-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-3-yl]-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.671184
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.5339205
• LogD (pH = 7.4): 3.7119846
• Log P: 3.7148223
• 摩尔折射率: 104.0466 cm^3
• 极化性: 40.03721 Å^3
• 极化表面积: 84.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.13
• 极化表面积: 84.26 Å^2
• 可自由旋转的化学键: 3