4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methoxypyridine

• ChemBase编号: 658143
• 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)C(C)(C)C)C1
• Canonical SMILES: COc1nccc(c1)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C17H20N4O2/c1-17(2,3)16-19-8-12-9-21(10-13(12)20-16)15(22)11-5-6-18-14(7-11)23-4/h5-8H,9-10H2,1-4H3
• InChIKey: QXYIJDIZKIYKDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methoxypyridine
• IUPAC传统名: 4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methoxypyridine
• 别名: 2-tert-butyl-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): 2.4181175
• LogD (pH = 7.4): 2.418177
• Log P: 2.4181778
• 摩尔折射率: 87.1857 cm^3
• 极化性: 32.839737 Å^3
• 极化表面积: 68.21 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: 0.77
• LOG S: -2.14
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 3