7-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 379005
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: N1(C(=O)c2cc3c(c(=O)n(cn3)C)cc2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C18H17N5O2/c1-3-16-19-7-12-8-23(9-15(12)21-16)17(24)11-4-5-13-14(6-11)20-10-22(2)18(13)25/h4-7,10H,3,8-9H2,1-2H3
• InChIKey: HYRLJRXFVAHHQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3-methylquinazolin-4-one
• 别名: 7-[(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-3-methylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9236392
• LogD (pH = 7.4): 0.92404956
• Log P: 0.92405474
• 摩尔折射率: 95.2285 cm^3
• 极化性: 34.047745 Å^3
• 极化表面积: 78.76 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: -1.44
• LOG S: -1.73
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 2