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

• ChemBase编号: 690681
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c(c(C(=O)N3Cc4c(nc(nc4)CC(C)C)C3)cc(n2)C)c(nn1C)C
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1cc(C)nc2c1c(C)nn2C)C
• InChI: InChI=1S/C20H24N6O/c1-11(2)6-17-21-8-14-9-26(10-16(14)23-17)20(27)15-7-12(3)22-19-18(15)13(4)24-25(19)5/h7-8,11H,6,9-10H2,1-5H3
• InChIKey: AGNFOBORKIHNLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,6-trimethyl-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1H-pyrazolo[3,4-b]pyridine
• IUPAC传统名: 1,3,6-trimethyl-4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrazolo[3,4-b]pyridine
• 别名: 4-[(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7826666
• LogD (pH = 7.4): 1.782859
• Log P: 1.7828615
• 摩尔折射率: 114.8498 cm^3
• 极化性: 39.25366 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 0.46
• LOG S: -2.25
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3