2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-methylpyridine-3-carboxylic acid

• ChemBase编号: 483005
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: c1(N2Cc3c(nc(nc3)CC)C2)c(C(=O)O)ccc(n1)C
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C15H16N4O2/c1-3-13-16-6-10-7-19(8-12(10)18-13)14-11(15(20)21)5-4-9(2)17-14/h4-6H,3,7-8H2,1-2H3,(H,20,21)
• InChIKey: XAHCPOMJLRBGND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-methylpyridine-3-carboxylic acid
• 别名: 2-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-6-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.6741588
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1246545
• LogD (pH = 7.4): -0.55701995
• Log P: -0.11706089
• 摩尔折射率: 79.0515 cm^3
• 极化性: 29.049059 Å^3
• 极化表面积: 79.21 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: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -1.49
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3