2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-6-(methoxymethyl)pyrimidin-4-ol

• ChemBase编号: 188528
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(nc(cc(n1)COC)O)Nc1nc(c2c(n1)ccc(c2)OC)C
• Canonical SMILES: COCc1nc(nc(c1)O)Nc1nc(C)c2c(n1)ccc(c2)OC
• InChI: InChI=1S/C16H17N5O3/c1-9-12-7-11(24-3)4-5-13(12)19-15(17-9)21-16-18-10(8-23-2)6-14(22)20-16/h4-7H,8H2,1-3H3,(H2,17,18,19,20,21,22)
• InChIKey: WAXYVYPTOXMGCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-6-(methoxymethyl)pyrimidin-4-ol
• IUPAC传统名: 2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-6-(methoxymethyl)pyrimidin-4-ol

登记号

• PubChem SID: 164244438
• PubChem CID: 801342

理论计算性质

• Acid pKa: 6.6854157
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.4931276
• LogD (pH = 7.4): 1.7814401
• Log P: 2.5208898
• 摩尔折射率: 88.237 cm^3
• 极化性: 34.255363 Å^3
• 极化表面积: 102.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds