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

• ChemBase编号: 403989
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC)C2)c2n(nc1)CCCC2
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C16H19N5O/c1-2-15-17-7-11-9-20(10-13(11)19-15)16(22)12-8-18-21-6-4-3-5-14(12)21/h7-8H,2-6,9-10H2,1H3
• InChIKey: NZSMKURDTAPKEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-ethyl-6-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-ethyl-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-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): 1.0397419
• LogD (pH = 7.4): 1.0398571
• Log P: 1.0398586
• 摩尔折射率: 94.9369 cm^3
• 极化性: 30.835432 Å^3
• 极化表面积: 63.91 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: -0.48
• LOG S: -2.27
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2