4-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 843363
• 分子式: C20H15N7O
• 平均质量: 369.3794
• 单一同位素质量: 369.13380814
• SMILES: N1(C(=O)c2cc(n3cnnc3)ncc2)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)N1Cc2c(C1)cnc(n2)c1ccccc1
• InChI: InChI=1S/C20H15N7O/c28-20(15-6-7-21-18(8-15)27-12-23-24-13-27)26-10-16-9-22-19(25-17(16)11-26)14-4-2-1-3-5-14/h1-9,12-13H,10-11H2
• InChIKey: JCOLXRDNMDDIBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 4-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 2-phenyl-6-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]-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): 1.2715644
• LogD (pH = 7.4): 1.2718818
• Log P: 1.2718859
• 摩尔折射率: 125.9714 cm^3
• 极化性: 38.831577 Å^3
• 极化表面积: 89.69 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: -0.23
• LOG S: -3.01
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 3