5-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3-(5-methylthiophen-2-yl)-1H-pyrazole

• ChemBase编号: 641224
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC)C2)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C17H17N5OS/c1-3-16-18-7-11-8-22(9-14(11)19-16)17(23)13-6-12(20-21-13)15-5-4-10(2)24-15/h4-7H,3,8-9H2,1-2H3,(H,20,21)
• InChIKey: QIXANULRCRIDFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3-(5-methylthiophen-2-yl)-1H-pyrazole
• IUPAC传统名: 3-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-5-(5-methylthiophen-2-yl)-2H-pyrazole
• 别名: 2-ethyl-6-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 8.953358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6347153
• LogD (pH = 7.4): 2.6233087
• Log P: 2.6349475
• 摩尔折射率: 93.7657 cm^3
• 极化性: 35.71714 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.14
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3