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

• ChemBase编号: 349569
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c12c(sc(c2CC)C)ncnc1N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: CCc1c(C)sc2c1c(ncn2)N1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C18H21N5O2S/c1-3-14-11(2)26-18-16(14)17(19-10-20-18)22-6-7-23-13(9-22)8-12(21-23)4-5-15(24)25/h8,10H,3-7,9H2,1-2H3,(H,24,25)
• InChIKey: LUFMJFOWNVTOIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1075897
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8400882
• LogD (pH = 7.4): 0.24066046
• Log P: 2.9368122
• 摩尔折射率: 112.3649 cm^3
• 极化性: 37.74488 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.07
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5