6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 743048
• 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)C(C)(C)C)C1
• Canonical SMILES: O=c1cc(C(=O)N2Cc3c(C2)cnc(n3)C(C)(C)C)n(c(=O)n1C)C
• InChI: InChI=1S/C17H21N5O3/c1-17(2,3)15-18-7-10-8-22(9-11(10)19-15)14(24)12-6-13(23)21(5)16(25)20(12)4/h6-7H,8-9H2,1-5H3
• InChIKey: DTKZAHCBMJRDLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.111755
• LogD (pH = 7.4): 1.1117908
• Log P: 1.1117913
• 摩尔折射率: 92.3197 cm^3
• 极化性: 34.39221 Å^3
• 极化表面积: 86.71 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: 5
• 质子供体: 0
• Log P: -0.04
• LOG S: -2.98
• 极化表面积: 90.09 Å^2
• 可自由旋转的化学键: 2