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

• ChemBase编号: 629275
• 分子式: C17H16ClN5OS
• 平均质量: 373.85984
• 单一同位素质量: 373.07640884
• SMILES: c12c(c(=O)[nH]c(n1)CCNc1nc3c(c(c1)Cl)cc[nH]3)c(c(s2)C)C
• Canonical SMILES: O=c1[nH]c(CCNc2cc(Cl)c3c(n2)[nH]cc3)nc2c1c(C)c(s2)C
• InChI: InChI=1S/C17H16ClN5OS/c1-8-9(2)25-17-14(8)16(24)22-12(23-17)4-6-19-13-7-11(18)10-3-5-20-15(10)21-13/h3,5,7H,4,6H2,1-2H3,(H2,19,20,21)(H,22,23,24)
• InChIKey: RNXYQPSMRCIVDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.526698
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.6297584
• LogD (pH = 7.4): 3.7067437
• Log P: 3.71058
• 摩尔折射率: 102.1457 cm^3
• 极化性: 37.169437 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: 3.56
• LOG S: -4.97
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 4