3-(5-{7-methylthieno[3,2-d]pyrimidin-4-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid

• ChemBase编号: 345666
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c12c(N3Cc4n(nc(c4)CCC(=O)O)CCC3)ncnc2c(cs1)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)c1ncnc2c1scc2C
• InChI: InChI=1S/C17H19N5O2S/c1-11-9-25-16-15(11)18-10-19-17(16)21-5-2-6-22-13(8-21)7-12(20-22)3-4-14(23)24/h7,9-10H,2-6,8H2,1H3,(H,23,24)
• InChIKey: DTLPEJJVFMLFOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{7-methylthieno[3,2-d]pyrimidin-4-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{7-methylthieno[3,2-d]pyrimidin-4-yl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-[5-(7-methylthieno[3,2-d]pyrimidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.1256065
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.89623386
• LogD (pH = 7.4): -0.7341369
• Log P: 1.9864442
• 摩尔折射率: 107.2484 cm^3
• 极化性: 36.629158 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.29
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4