5-methyl-3-{6-methylthieno[2,3-d]pyrimidin-4-yl}-1H-indole

• ChemBase编号: 538386
• 分子式: C16H13N3S
• 平均质量: 279.35952
• 单一同位素质量: 279.08301843
• SMILES: c1(c2c3c(sc(c3)C)ncn2)c2c([nH]c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(c[nH]2)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C16H13N3S/c1-9-3-4-14-11(5-9)13(7-17-14)15-12-6-10(2)20-16(12)19-8-18-15/h3-8,17H,1-2H3
• InChIKey: WZGNCNWAUZTULI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{6-methylthieno[2,3-d]pyrimidin-4-yl}-1H-indole
• IUPAC传统名: 5-methyl-3-{6-methylthieno[2,3-d]pyrimidin-4-yl}-1H-indole
• 别名: 6-methyl-4-(5-methyl-1H-indol-3-yl)thieno[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.817136
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5843363
• LogD (pH = 7.4): 4.584342
• Log P: 4.584342
• 摩尔折射率: 81.9632 cm^3
• 极化性: 33.836998 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.64
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 1