2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-6-methylimidazo[1,2-a]pyridine

• ChemBase编号: 479001
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1nc2n(c1)cc(cc2)C
• InChI: InChI=1S/C17H17N5O/c1-3-15-18-6-12-8-22(9-13(12)19-15)17(23)14-10-21-7-11(2)4-5-16(21)20-14/h4-7,10H,3,8-9H2,1-2H3
• InChIKey: UDENOIKGRPPOPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-6-methylimidazo[1,2-a]pyridine
• IUPAC传统名: 2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-6-methylimidazo[1,2-a]pyridine
• 别名: 2-ethyl-6-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.941256
• LogD (pH = 7.4): 1.9501723
• Log P: 1.9502872
• 摩尔折射率: 88.038 cm^3
• 极化性: 32.258026 Å^3
• 极化表面积: 63.39 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: 4
• 质子供体: 0
• Log P: 0.09
• LOG S: -2.83
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 2