2-(2-methylpropyl)-6-{thieno[2,3-d]pyrimidin-4-yl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 779672
• 分子式: C16H17N5S
• 平均质量: 311.40468
• 单一同位素质量: 311.12046657
• SMILES: N1(c2c3c(ncn2)scc3)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1ncnc2c1ccs2)C
• InChI: InChI=1S/C16H17N5S/c1-10(2)5-14-17-6-11-7-21(8-13(11)20-14)15-12-3-4-22-16(12)19-9-18-15/h3-4,6,9-10H,5,7-8H2,1-2H3
• InChIKey: RSQRNZSPKMJHKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpropyl)-6-{thieno[2,3-d]pyrimidin-4-yl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-(2-methylpropyl)-6-{thieno[2,3-d]pyrimidin-4-yl}-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 4-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5931368
• LogD (pH = 7.4): 3.6025338
• Log P: 3.602655
• 摩尔折射率: 88.4673 cm^3
• 极化性: 33.234234 Å^3
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.04
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 3