6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carboxamide

• ChemBase编号: 699266
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: N1(c2ncc(C(=O)N)cc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: NC(=O)c1ccc(nc1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C16H19N5O/c1-16(2,3)15-19-7-11-8-21(9-12(11)20-15)13-5-4-10(6-18-13)14(17)22/h4-7H,8-9H2,1-3H3,(H2,17,22)
• InChIKey: YBMMWXRPNDTAHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carboxamide
• IUPAC传统名: 6-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carboxamide
• 别名: 6-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.136472
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2718399
• LogD (pH = 7.4): 2.3444788
• Log P: 2.3454924
• 摩尔折射率: 85.3577 cm^3
• 极化性: 31.452002 Å^3
• 极化表面积: 85.0 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: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.98
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 3