6-[2-amino-4-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one

• ChemBase编号: 499442
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: N1(C(=O)C2=CC(=O)CC(O2)(C)C)Cc2c(nc(nc2c2cnccc2)N)C1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1Cc2c(C1)c(nc(n2)N)c1cccnc1
• InChI: InChI=1S/C19H19N5O3/c1-19(2)7-12(25)6-15(27-19)17(26)24-9-13-14(10-24)22-18(20)23-16(13)11-4-3-5-21-8-11/h3-6,8H,7,9-10H2,1-2H3,(H2,20,22,23)
• InChIKey: VMZYLRHBAHRRFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-amino-4-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one
• IUPAC传统名: 6-[2-amino-4-(pyridin-3-yl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-2,2-dimethyl-3H-pyran-4-one
• 别名: 6-[(2-amino-4-pyridin-3-yl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-2,2-dimethyl-2,3-dihydro-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 16.302046
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.43668568
• LogD (pH = 7.4): 0.4574369
• Log P: 0.45770913
• 摩尔折射率: 100.2526 cm^3
• 极化性: 38.425434 Å^3
• 极化表面积: 111.3 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: 6
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.24
• 极化表面积: 111.3 Å^2
• 可自由旋转的化学键: 2