N-[2-(ethylsulfanyl)ethyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 650438
• 分子式: C17H22N4S
• 平均质量: 314.44838
• 单一同位素质量: 314.15651772
• SMILES: n1c(nc2c(c1NCCSCC)CCNC2)c1ccccc1
• Canonical SMILES: CCSCCNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C17H22N4S/c1-2-22-11-10-19-17-14-8-9-18-12-15(14)20-16(21-17)13-6-4-3-5-7-13/h3-7,18H,2,8-12H2,1H3,(H,19,20,21)
• InChIKey: LBURRWPDIYIJII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethylsulfanyl)ethyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(ethylsulfanyl)ethyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(ethylthio)ethyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.84463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.72019994
• LogD (pH = 7.4): 2.47571
• Log P: 3.2768757
• 摩尔折射率: 106.5998 cm^3
• 极化性: 36.64114 Å^3
• 极化表面积: 49.84 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: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -2.2
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 6