6-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 596583
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC(C)C)C2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C20H24N4O2/c1-12(2)7-18-21-9-14-10-24(11-17(14)22-18)20(25)15-8-13-5-4-6-16(13)23-19(15)26-3/h8-9,12H,4-7,10-11H2,1-3H3
• InChIKey: NFLSQWJETGTBJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 6-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-isobutyl-6-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-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): 2.8982453
• LogD (pH = 7.4): 2.898835
• Log P: 2.8988423
• 摩尔折射率: 99.7172 cm^3
• 极化性: 37.48026 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.38
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4