N-(6-methoxypyridin-3-yl)-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 568789
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: c12c(=O)[nH]cnc1CCN(C(=O)Nc1cnc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cn1)NC(=O)N1CCc2c(CC1)nc[nH]c2=O
• InChI: InChI=1S/C15H17N5O3/c1-23-13-3-2-10(8-16-13)19-15(22)20-6-4-11-12(5-7-20)17-9-18-14(11)21/h2-3,8-9H,4-7H2,1H3,(H,19,22)(H,17,18,21)
• InChIKey: NCPQEBJKEUMTOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxypyridin-3-yl)-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: N-(6-methoxypyridin-3-yl)-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: N-(6-methoxypyridin-3-yl)-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: 9.373736
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.358387
• LogD (pH = 7.4): -0.36225456
• Log P: -0.3581889
• 摩尔折射率: 85.4625 cm^3
• 极化性: 31.168808 Å^3
• 极化表面积: 95.92 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: 5
• 质子供体: 2
• Log P: 0.04
• LOG S: -2.84
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 2