7-methoxy-4-methyl-N-(4,4,6-trimethyl-4,5-dihydropyrimidin-2-yl)quinazolin-2-amine

• ChemBase编号: 183545
• 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/h6-8H,9H2,1-5H3,(H,19,20,21,22)
• InChIKey: XOLSLOCFQGHBHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-4-methyl-N-(4,4,6-trimethyl-4,5-dihydropyrimidin-2-yl)quinazolin-2-amine
• IUPAC传统名: 7-methoxy-4-methyl-N-(4,4,6-trimethyl-5H-pyrimidin-2-yl)quinazolin-2-amine

登记号

• PubChem SID: 164239455
• PubChem CID: 794038

理论计算性质

• Acid pKa: 14.710186
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5783427
• LogD (pH = 7.4): 2.6052241
• Log P: 2.605578
• 摩尔折射率: 90.8439 cm^3
• 极化性: 35.080383 Å^3
• 极化表面积: 71.76 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

• 简要说明: Tautomers
• 分类: Rare Derivatives of Natural Compounds