N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine

• ChemBase编号: 331276
• 分子式: C17H19N7S
• 平均质量: 353.44466
• 单一同位素质量: 353.14226464
• SMILES: N1(c2c(nc(nc2)NCCSc2n(cnn2)C)CC1)c1ccccc1
• Canonical SMILES: Cn1cnnc1SCCNc1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C17H19N7S/c1-23-12-20-22-17(23)25-10-8-18-16-19-11-15-14(21-16)7-9-24(15)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,18,19,21)
• InChIKey: DTXOPPUWWUOLEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• IUPAC传统名: N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• 别名: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.284975
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9227052
• LogD (pH = 7.4): 1.933728
• Log P: 1.9338703
• 摩尔折射率: 103.5689 cm^3
• 极化性: 37.336834 Å^3
• 极化表面积: 71.76 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: 2.73
• LOG S: -4.11
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6