1-(4-{[2-(ethylsulfanyl)ethyl]amino}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 441340
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: n1c(nc2c(c1NCCSCC)CCN(C2)C(=O)C)c1cnccc1
• Canonical SMILES: CCSCCNc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1
• InChI: InChI=1S/C18H23N5OS/c1-3-25-10-8-20-18-15-6-9-23(13(2)24)12-16(15)21-17(22-18)14-5-4-7-19-11-14/h4-5,7,11H,3,6,8-10,12H2,1-2H3,(H,20,21,22)
• InChIKey: MSRVTGANBFYZCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(ethylsulfanyl)ethyl]amino}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(ethylsulfanyl)ethyl]amino}-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N-[2-(ethylthio)ethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.409594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.740273
• LogD (pH = 7.4): 1.763833
• Log P: 1.7641413
• 摩尔折射率: 114.0088 cm^3
• 极化性: 39.164295 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 1.14
• LOG S: -2.78
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6