1-[2-amino-4-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methylbut-2-en-1-one

• ChemBase编号: 464788
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c12c(nc(nc1c1cnccc1)N)CN(C(=O)C=C(C)C)C2
• Canonical SMILES: CC(=CC(=O)N1Cc2c(C1)c(nc(n2)N)c1cccnc1)C
• InChI: InChI=1S/C16H17N5O/c1-10(2)6-14(22)21-8-12-13(9-21)19-16(17)20-15(12)11-4-3-5-18-7-11/h3-7H,8-9H2,1-2H3,(H2,17,19,20)
• InChIKey: IKYBYEKBIWZMBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-4-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methylbut-2-en-1-one
• IUPAC传统名: 1-[2-amino-4-(pyridin-3-yl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methylbut-2-en-1-one
• 别名: 6-(3-methylbut-2-enoyl)-4-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.305674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0812546
• LogD (pH = 7.4): 1.1020061
• Log P: 1.1022784
• 摩尔折射率: 85.4255 cm^3
• 极化性: 32.856544 Å^3
• 极化表面积: 85.0 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: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.14
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 2