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

• ChemBase编号: 622252
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(N2Cc3c(nc(nc3)Cc3ccc(cc3)OC)C2)c(C(=O)O)ccc(n1)C
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C21H20N4O3/c1-13-3-8-17(21(26)27)20(23-13)25-11-15-10-22-19(24-18(15)12-25)9-14-4-6-16(28-2)7-5-14/h3-8,10H,9,11-12H2,1-2H3,(H,26,27)
• InChIKey: OVDXWERQCZKSLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.62923
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.83646953
• LogD (pH = 7.4): 0.40404233
• Log P: 0.84419876
• 摩尔折射率: 105.6097 cm^3
• 极化性: 39.300694 Å^3
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.15
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 5