6-[4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 351279
• 分子式: C17H16N6O3S
• 平均质量: 384.41234
• 单一同位素质量: 384.1004594
• SMILES: c12c(=O)n(c(nc1CN(C(=O)c1c(nc(c3nc(sc3)C)nc1)O)C2)C)C
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C17H16N6O3S/c1-8-19-12-6-23(5-11(12)16(25)22(8)3)17(26)10-4-18-14(21-15(10)24)13-7-27-9(2)20-13/h4,7H,5-6H2,1-3H3,(H,18,21,24)
• InChIKey: UHHSJEUWINRBJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-{[4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-5-yl]carbonyl}-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 10.575389
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0834706
• LogD (pH = 7.4): 1.083193
• Log P: 1.0834748
• 摩尔折射率: 109.7951 cm^3
• 极化性: 36.909843 Å^3
• 极化表面积: 111.88 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: 7
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.83
• 极化表面积: 114.1 Å^2
• 可自由旋转的化学键: 2