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

• ChemBase编号: 184332
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: C1(=NC(CC(=N1)C)(C)C)Nc1nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)NC1=NC(CC(=N1)C)(C)C
• InChI: InChI=1S/C18H23N5O/c1-6-24-13-7-8-15-14(9-13)12(3)20-16(21-15)22-17-19-11(2)10-18(4,5)23-17/h7-9H,6,10H2,1-5H3,(H,20,21,22,23)
• InChIKey: YBWXFWNLYXDWFJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240242
• PubChem CID: 793466

理论计算性质

• Acid pKa: 15.03011
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9426377
• LogD (pH = 7.4): 2.9621315
• Log P: 2.962386
• 摩尔折射率: 95.5925 cm^3
• 极化性: 36.925053 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 3
• 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: Derivatives & analogs of Natural Compounds