5-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 387146
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: N1(C(=O)c2cnc(nc2)c2ncccc2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C18H16N6O/c1-2-16-20-9-13-10-24(11-15(13)23-16)18(25)12-7-21-17(22-8-12)14-5-3-4-6-19-14/h3-9H,2,10-11H2,1H3
• InChIKey: MGOKUTNUMHLKFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6781164
• LogD (pH = 7.4): 1.6782318
• Log P: 1.6782333
• 摩尔折射率: 103.0369 cm^3
• 极化性: 35.126713 Å^3
• 极化表面积: 84.76 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: 6
• 质子供体: 0
• Log P: -0.9
• LOG S: -2.17
• 极化表面积: 84.76 Å^2
• 可自由旋转的化学键: 3