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

• ChemBase编号: 583867
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: N1(c2ncc(C(=O)NCC)cc2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1Cc2c(C1)cnc(n2)CC
• InChI: InChI=1S/C16H19N5O/c1-3-14-18-8-12-9-21(10-13(12)20-14)15-6-5-11(7-19-15)16(22)17-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,17,22)
• InChIKey: YYTIJUDCUPJXFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.599709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7324573
• LogD (pH = 7.4): 1.8033016
• Log P: 1.8042876
• 摩尔折射率: 85.9275 cm^3
• 极化性: 31.452623 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.94
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4