6-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 346301
• 分子式: C20H16N6O
• 平均质量: 356.38064
• 单一同位素质量: 356.13855916
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: Cc1nc2n(c1C(=O)N1Cc3c(C1)cnc(n3)c1ccccc1)cccn2
• InChI: InChI=1S/C20H16N6O/c1-13-17(26-9-5-8-21-20(26)23-13)19(27)25-11-15-10-22-18(24-16(15)12-25)14-6-3-2-4-7-14/h2-10H,11-12H2,1H3
• InChIKey: CUJHCYFBIVBPDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 6-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 6-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4422396
• LogD (pH = 7.4): 1.4423311
• Log P: 1.4423323
• 摩尔折射率: 112.8508 cm^3
• 极化性: 38.040104 Å^3
• 极化表面积: 76.28 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: 1.26
• LOG S: -2.88
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 2