6-{2-methyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 414685
• 分子式: C19H21N7O3
• 平均质量: 395.41514
• 单一同位素质量: 395.17058757
• SMILES: c12c(nc([nH]c1=O)C)CN(C2)c1ncc(C(=O)NCc2nc(on2)C(C)C)cc1
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)[nH]1)c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C19H21N7O3/c1-10(2)19-24-15(25-29-19)7-21-17(27)12-4-5-16(20-6-12)26-8-13-14(9-26)22-11(3)23-18(13)28/h4-6,10H,7-9H2,1-3H3,(H,21,27)(H,22,23,28)
• InChIKey: QAJCXOYVPZQZSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-methyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-{2-methyl-4-oxo-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(2-methyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 9.18852
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0028735
• LogD (pH = 7.4): 1.009953
• Log P: 1.0165291
• 摩尔折射率: 107.3215 cm^3
• 极化性: 38.63247 Å^3
• 极化表面积: 125.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.65
• 极化表面积: 129.9 Å^2
• 可自由旋转的化学键: 5