5,6-dimethyl-2-[2-({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 838802
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: c12c(c(=O)[nH]c(n1)CCNc1nc3[nH]ccc3cc1)c(c(s2)C)C
• Canonical SMILES: O=c1[nH]c(CCNc2ccc3c(n2)[nH]cc3)nc2c1c(C)c(s2)C
• InChI: InChI=1S/C17H17N5OS/c1-9-10(2)24-17-14(9)16(23)21-13(22-17)6-8-18-12-4-3-11-5-7-19-15(11)20-12/h3-5,7H,6,8H2,1-2H3,(H2,18,19,20)(H,21,22,23)
• InChIKey: QFKHWQYMBOCHOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-[2-({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5,6-dimethyl-2-(2-{1H-pyrrolo[2,3-b]pyridin-6-ylamino}ethyl)-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 5,6-dimethyl-2-[2-(1H-pyrrolo[2,3-b]pyridin-6-ylamino)ethyl]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.526907
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4279394
• LogD (pH = 7.4): 3.0816188
• Log P: 3.1065354
• 摩尔折射率: 97.3409 cm^3
• 极化性: 35.250496 Å^3
• 极化表面积: 82.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.43
• LOG S: -3.75
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 4