2-methyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 793797
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)Nc1ccc(c3nnc(o3)C)cc1)CC2)C
• Canonical SMILES: Cc1nnc(o1)c1ccc(cc1)NC(=O)N1CCc2c(CC1)nc([nH]c2=O)C
• InChI: InChI=1S/C19H20N6O3/c1-11-20-16-8-10-25(9-7-15(16)17(26)21-11)19(27)22-14-5-3-13(4-6-14)18-24-23-12(2)28-18/h3-6H,7-10H2,1-2H3,(H,22,27)(H,20,21,26)
• InChIKey: VPTAKNPHGPSTIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: 2-methyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: 2-methyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 9.231084
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39941394
• LogD (pH = 7.4): -0.4049604
• Log P: -0.3993293
• 摩尔折射率: 115.8011 cm^3
• 极化性: 38.51077 Å^3
• 极化表面积: 112.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.13
• LOG S: -3.17
• 极化表面积: 117.01 Å^2
• 可自由旋转的化学键: 2