6-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3-methyl-3H-imidazo[4,5-b]pyridine

• ChemBase编号: 782306
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: N1(C(=O)c2cc3c(n(cn3)C)nc2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cnc2c(c1)ncn2C
• InChI: InChI=1S/C16H16N6O/c1-3-14-17-6-11-7-22(8-13(11)20-14)16(23)10-4-12-15(18-5-10)21(2)9-19-12/h4-6,9H,3,7-8H2,1-2H3
• InChIKey: QUPSWVQGZRFWHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3-methyl-3H-imidazo[4,5-b]pyridine
• IUPAC传统名: 6-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3-methylimidazo[4,5-b]pyridine
• 别名: 6-[(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-3-methyl-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7468959
• LogD (pH = 7.4): 0.74741286
• Log P: 0.7474194
• 摩尔折射率: 85.0933 cm^3
• 极化性: 32.061546 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.62
• LOG S: -2.23
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 2