N4-[2-(2-chlorophenoxy)ethyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 662450
• 分子式: C17H22ClN5O
• 平均质量: 347.84248
• 单一同位素质量: 347.15128803
• SMILES: n1c(nc2c(c1NCCOc1c(Cl)cccc1)CCNC2)N(C)C
• Canonical SMILES: Clc1ccccc1OCCNc1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C17H22ClN5O/c1-23(2)17-21-14-11-19-8-7-12(14)16(22-17)20-9-10-24-15-6-4-3-5-13(15)18/h3-6,19H,7-11H2,1-2H3,(H,20,21,22)
• InChIKey: ODFUXABCRFDONX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(2-chlorophenoxy)ethyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-[2-(2-chlorophenoxy)ethyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-[2-(2-chlorophenoxy)ethyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 19.510498
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.49974802
• LogD (pH = 7.4): 2.2245865
• Log P: 2.8316045
• 摩尔折射率: 98.9966 cm^3
• 极化性: 36.587326 Å^3
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.4
• LOG S: -3.63
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 6