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

• ChemBase编号: 483982
• 分子式: C16H21N5S
• 平均质量: 315.43644
• 单一同位素质量: 315.1517667
• SMILES: n1c(nc2c(c1NCCSCC)CCNC2)c1ccncc1
• Canonical SMILES: CCSCCNc1nc(nc2c1CCNC2)c1ccncc1
• InChI: InChI=1S/C16H21N5S/c1-2-22-10-9-19-16-13-5-8-18-11-14(13)20-15(21-16)12-3-6-17-7-4-12/h3-4,6-7,18H,2,5,8-11H2,1H3,(H,19,20,21)
• InChIKey: MJWGYEHCIROGOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.82948
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5136508
• LogD (pH = 7.4): 1.2444052
• Log P: 2.0431087
• 摩尔折射率: 104.4429 cm^3
• 极化性: 35.72776 Å^3
• 极化表面积: 62.73 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: 0.75
• LOG S: -1.13
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 6