N4-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 392372
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(c2c(nc1N)CNCC2)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNc1nc(N)nc3c1CCNC3)ccc2
• InChI: InChI=1S/C19H22N6O/c1-12-5-6-13-3-2-4-16(17(13)23-12)26-10-9-22-18-14-7-8-21-11-15(14)24-19(20)25-18/h2-6,21H,7-11H2,1H3,(H3,20,22,24,25)
• InChIKey: DFFIBASZIWQVJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.339287
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.76917785
• LogD (pH = 7.4): 0.96274364
• Log P: 1.5796149
• 摩尔折射率: 102.9764 cm^3
• 极化性: 39.39393 Å^3
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.73
• LOG S: -2.23
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 5