1,3-dimethyl-6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 446512
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C17H21N5O3/c1-10(2)5-14-18-7-11-8-22(9-12(11)19-14)16(24)13-6-15(23)21(4)17(25)20(13)3/h6-7,10H,5,8-9H2,1-4H3
• InChIKey: IWISYCVOWUMTQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrimidine-2,4-dione
• 别名: 6-[(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.71331763
• LogD (pH = 7.4): 0.7133846
• Log P: 0.7133855
• 摩尔折射率: 92.3938 cm^3
• 极化性: 34.39285 Å^3
• 极化表面积: 86.71 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: 0
• Log P: 0.14
• LOG S: -3.13
• 极化表面积: 90.09 Å^2
• 可自由旋转的化学键: 3