N-[1-(3,4-diethoxyphenyl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 629039
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c2c(ncn1)CNCC2)NC(c1cc(c(cc1)OCC)OCC)C
• Canonical SMILES: CCOc1cc(ccc1OCC)C(Nc1ncnc2c1CCNC2)C
• InChI: InChI=1S/C19H26N4O2/c1-4-24-17-7-6-14(10-18(17)25-5-2)13(3)23-19-15-8-9-20-11-16(15)21-12-22-19/h6-7,10,12-13,20H,4-5,8-9,11H2,1-3H3,(H,21,22,23)
• InChIKey: WECOKFXRKXTDRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-diethoxyphenyl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(3,4-diethoxyphenyl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[1-(3,4-diethoxyphenyl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.349611
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.049839716
• LogD (pH = 7.4): 1.7659539
• Log P: 2.3360019
• 摩尔折射率: 100.72 cm^3
• 极化性: 37.90789 Å^3
• 极化表面积: 68.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.41
• LOG S: -2.75
• 极化表面积: 68.3 Å^2
• 可自由旋转的化学键: 7