6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-chloropyridine-3-carboxylic acid

• ChemBase编号: 776646
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: N1(c2ncc(C(=O)O)cc2Cl)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: OC(=O)c1cnc(c(c1)Cl)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C16H17ClN4O2/c1-16(2,3)15-19-6-10-7-21(8-12(10)20-15)13-11(17)4-9(5-18-13)14(22)23/h4-6H,7-8H2,1-3H3,(H,22,23)
• InChIKey: WUZJKAYQMCRLHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9593954
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9908056
• LogD (pH = 7.4): 0.40627196
• Log P: 3.371883
• 摩尔折射率: 88.3403 cm^3
• 极化性: 32.88984 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: 2.6
• LOG S: -3.85
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3