1-(4-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethan-1-one

• ChemBase编号: 459349
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C17H20N4O2/c1-5-14-18-6-12-7-21(8-13(12)20-14)17(23)15-9(2)16(11(4)22)19-10(15)3/h6,19H,5,7-8H2,1-4H3
• InChIKey: UXDKCSWTJUOCNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone
• 别名: 1-{4-[(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone

理论计算性质

JChem

• Acid pKa: 12.448863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.122272
• LogD (pH = 7.4): 1.1223464
• Log P: 1.1223507
• 摩尔折射率: 88.7204 cm^3
• 极化性: 32.521187 Å^3
• 极化表面积: 78.95 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: -0.06
• LOG S: -2.74
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3