6-(1H-1,3-benzodiazole-5-carbonyl)-7-methyl-4-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine

• ChemBase编号: 757001
• 分子式: C20H17N7O
• 平均质量: 371.39528
• 单一同位素质量: 371.1494582
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)Cc2c(C1C)nc(nc2c1ccncc1)N
• Canonical SMILES: Nc1nc2C(C)N(Cc2c(n1)c1ccncc1)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C20H17N7O/c1-11-17-14(18(26-20(21)25-17)12-4-6-22-7-5-12)9-27(11)19(28)13-2-3-15-16(8-13)24-10-23-15/h2-8,10-11H,9H2,1H3,(H,23,24)(H2,21,25,26)
• InChIKey: MBMYULJXNNFXCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1H-1,3-benzodiazole-5-carbonyl)-7-methyl-4-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• IUPAC传统名: 6-(1H-1,3-benzodiazole-5-carbonyl)-7-methyl-4-(pyridin-4-yl)-5H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• 别名: 6-(1H-benzimidazol-5-ylcarbonyl)-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: 11.741631
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3199357
• LogD (pH = 7.4): 1.4236674
• Log P: 1.4251859
• 摩尔折射率: 104.8972 cm^3
• 极化性: 41.271107 Å^3
• 极化表面积: 113.68 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: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.98
• 极化表面积: 113.68 Å^2
• 可自由旋转的化学键: 2