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

• ChemBase编号: 395169
• 分子式: C17H19N7S
• 平均质量: 353.44466
• 单一同位素质量: 353.14226464
• SMILES: n1c(nc2c(c1NCCSc1ncn[nH]1)CCNC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nc(NCCSc2ncn[nH]2)c2c(n1)CNCC2
• InChI: InChI=1S/C17H19N7S/c1-2-4-12(5-3-1)15-22-14-10-18-7-6-13(14)16(23-15)19-8-9-25-17-20-11-21-24-17/h1-5,11,18H,6-10H2,(H,19,22,23)(H,20,21,24)
• InChIKey: KRVOTMBXXFKACM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-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-phenyl-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 2-phenyl-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: 7.3317924
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.22298646
• LogD (pH = 7.4): 1.7022784
• Log P: 1.7713765
• 摩尔折射率: 114.062 cm^3
• 极化性: 38.461235 Å^3
• 极化表面积: 91.41 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: 5
• 质子供体: 3
• Log P: 0.96
• LOG S: -1.59
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6