1-[2-amino-7-methyl-4-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]butane-1,2-dione

• ChemBase编号: 834104
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: N1(C(=O)C(=O)CC)Cc2c(C1C)nc(nc2c1ccncc1)N
• Canonical SMILES: CCC(=O)C(=O)N1Cc2c(C1C)nc(nc2c1ccncc1)N
• InChI: InChI=1S/C16H17N5O2/c1-3-12(22)15(23)21-8-11-13(9(21)2)19-16(17)20-14(11)10-4-6-18-7-5-10/h4-7,9H,3,8H2,1-2H3,(H2,17,19,20)
• InChIKey: YJKZSXXQAXSHRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-7-methyl-4-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]butane-1,2-dione
• IUPAC传统名: 1-[2-amino-7-methyl-4-(pyridin-4-yl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]butane-1,2-dione
• 别名: 1-(2-amino-7-methyl-4-pyridin-4-yl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-1-oxobutan-2-one

理论计算性质

JChem

• Acid pKa: 16.329699
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2622882
• LogD (pH = 7.4): 1.2743526
• Log P: 1.2745088
• 摩尔折射率: 85.2891 cm^3
• 极化性: 33.169365 Å^3
• 极化表面积: 102.07 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: 0.29
• LOG S: -3.02
• 极化表面积: 102.07 Å^2
• 可自由旋转的化学键: 3