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

• ChemBase编号: 703197
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: O=c1cc(C(=O)N2Cc3c(C2)cnc(n3)c2ccccc2)n(c(=O)n1C)C
• InChI: InChI=1S/C19H17N5O3/c1-22-15(8-16(25)23(2)19(22)27)18(26)24-10-13-9-20-17(21-14(13)11-24)12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3
• InChIKey: JWDKPDBJSUUTFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-{2-phenyl-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-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-[(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-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): 1.1795676
• LogD (pH = 7.4): 1.179585
• Log P: 1.1795852
• 摩尔折射率: 109.404 cm^3
• 极化性: 37.331192 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: 1.09
• LOG S: -2.78
• 极化表面积: 90.09 Å^2
• 可自由旋转的化学键: 2