3,6-dimethyl-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-[1,2]oxazolo[5,4-b]pyridine

• ChemBase编号: 863030
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: N1(C(=O)c2c3c(onc3C)nc(c2)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1cc(C)nc2c1c(C)no2)C
• InChI: InChI=1S/C19H21N5O2/c1-10(2)5-16-20-7-13-8-24(9-15(13)22-16)19(25)14-6-11(3)21-18-17(14)12(4)23-26-18/h6-7,10H,5,8-9H2,1-4H3
• InChIKey: LWQWUHQAESMWDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-4-[2-(2-methylpropyl)-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-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-[1,2]oxazolo[5,4-b]pyridine
• 别名: 4-[(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-3,6-dimethylisoxazolo[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): 1.9032724
• LogD (pH = 7.4): 1.9033408
• Log P: 1.9033418
• 摩尔折射率: 97.3884 cm^3
• 极化性: 36.69944 Å^3
• 极化表面积: 85.01 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: 0.16
• LOG S: -3.21
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3