2-[(1-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-oxopropan-2-yl)sulfanyl]-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 543839
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)C(Sc1[nH]c(=O)cc(n1)C)C)C)C
• Canonical SMILES: Cc1nc([nH]c(=O)c1)SC(C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C)C
• InChI: InChI=1S/C16H19N5O3S/c1-8-5-13(22)19-16(17-8)25-9(2)14(23)21-6-11-12(7-21)18-10(3)20(4)15(11)24/h5,9H,6-7H2,1-4H3,(H,17,19,22)
• InChIKey: HCMNMGCZZGOVEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-oxopropan-2-yl)sulfanyl]-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[(1-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-oxopropan-2-yl)sulfanyl]-6-methyl-3H-pyrimidin-4-one
• 别名: 2,3-dimethyl-6-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]propanoyl}-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 8.695631
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53582627
• LogD (pH = 7.4): -0.5545269
• Log P: -0.5355791
• 摩尔折射率: 96.6482 cm^3
• 极化性: 35.782497 Å^3
• 极化表面积: 94.44 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: 0.94
• LOG S: -2.64
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 3