6-(2,5-dimethoxybenzoyl)-7-methyl-4-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine

• ChemBase编号: 591356
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: N1(C(=O)c2c(ccc(c2)OC)OC)Cc2c(C1C)nc(nc2c1ccncc1)N
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1Cc2c(C1C)nc(nc2c1ccncc1)N)OC
• InChI: InChI=1S/C21H21N5O3/c1-12-18-16(19(25-21(22)24-18)13-6-8-23-9-7-13)11-26(12)20(27)15-10-14(28-2)4-5-17(15)29-3/h4-10,12H,11H2,1-3H3,(H2,22,24,25)
• InChIKey: APTRONHOECZSMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethoxybenzoyl)-7-methyl-4-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• IUPAC传统名: 6-(2,5-dimethoxybenzoyl)-7-methyl-4-(pyridin-4-yl)-5H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• 别名: 6-(2,5-dimethoxybenzoyl)-7-methyl-4-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.330162
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8113644
• LogD (pH = 7.4): 1.8234289
• Log P: 1.8235853
• 摩尔折射率: 108.9131 cm^3
• 极化性: 41.982944 Å^3
• 极化表面积: 103.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.55
• 极化表面积: 103.46 Å^2
• 可自由旋转的化学键: 4