7-methoxy-4-methyl-N-(4,6,6-trimethyl-1,6-dihydropyrimidin-2-yl)quinazolin-2-amine

• ChemBase编号: 226161
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: C1(=NC(=CC(N1)(C)C)C)Nc1nc2c(c(n1)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)NC1=NC(=CC(N1)(C)C)C
• InChI: InChI=1S/C17H21N5O/c1-10-9-17(3,4)22-16(18-10)21-15-19-11(2)13-7-6-12(23-5)8-14(13)20-15/h6-9H,1-5H3,(H2,18,19,20,21,22)
• InChIKey: ORXWCHTVPSOURF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-4-methyl-N-(4,6,6-trimethyl-1,6-dihydropyrimidin-2-yl)quinazolin-2-amine
• IUPAC传统名: 7-methoxy-4-methyl-N-(4,4,6-trimethyl-3H-pyrimidin-2-yl)quinazolin-2-amine

登记号

• PubChem SID: 164282071
• PubChem CID: 7339621

理论计算性质

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.76740396
• LogD (pH = 7.4): 2.2142746
• Log P: 2.4514322
• 摩尔折射率: 92.9466 cm^3
• 极化性: 35.24987 Å^3
• 极化表面积: 71.43 Å^2
• 可自由旋转的化学键: 2
• 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