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

• ChemBase编号: 836094
• 分子式: C21H17N5O2
• 平均质量: 371.39198
• 单一同位素质量: 371.13822481
• SMILES: N1(C(=O)c2c3c(onc3C)nc(c2)C)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1Cc2c(C1)cnc(n2)c1ccccc1)C
• InChI: InChI=1S/C21H17N5O2/c1-12-8-16(18-13(2)25-28-20(18)23-12)21(27)26-10-15-9-22-19(24-17(15)11-26)14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3
• InChIKey: CYTDXNWYLHWMBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3695223
• LogD (pH = 7.4): 2.3695412
• Log P: 2.3695414
• 摩尔折射率: 114.3986 cm^3
• 极化性: 39.66636 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.86
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 2