2-(pyridin-4-yl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 619351
• 分子式: C16H18N8S
• 平均质量: 354.43272
• 单一同位素质量: 354.13751362
• SMILES: n1c(nc2c(c1NCCSc1ncn[nH]1)CCNC2)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1nc(NCCSc2ncn[nH]2)c2c(n1)CNCC2
• InChI: InChI=1S/C16H18N8S/c1-4-17-5-2-11(1)14-22-13-9-18-6-3-12(13)15(23-14)19-7-8-25-16-20-10-21-24-16/h1-2,4-5,10,18H,3,6-9H2,(H,19,22,23)(H,20,21,24)
• InChIKey: AFGLRGUJRWXQEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-(pyridin-4-yl)-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 2-pyridin-4-yl-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 7.3313518
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.0110166
• LogD (pH = 7.4): 0.47076362
• Log P: 0.53910357
• 摩尔折射率: 111.9051 cm^3
• 极化性: 37.57147 Å^3
• 极化表面积: 104.3 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: 6
• 质子供体: 3
• Log P: -0.3
• LOG S: -1.83
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 6