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

• ChemBase编号: 407663
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N1(C(=O)c2cc(ncc2)OC)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: COc1nccc(c1)C(=O)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C17H20N4O2/c1-11(2)6-15-19-8-13-9-21(10-14(13)20-15)17(22)12-4-5-18-16(7-12)23-3/h4-5,7-8,11H,6,9-10H2,1-3H3
• InChIKey: BOAWVVHBOVPLJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine
• IUPAC传统名: 2-methoxy-4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine
• 别名: 2-isobutyl-6-(2-methoxyisonicotinoyl)-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): 2.0196803
• LogD (pH = 7.4): 2.0197709
• Log P: 2.019772
• 摩尔折射率: 87.2598 cm^3
• 极化性: 32.840397 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: 0.95
• LOG S: -2.29
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4