7-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 481373
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CCc2c(=O)[nH]cnc2CC1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N1CCc2c(CC1)nc[nH]c2=O
• InChI: InChI=1S/C17H16N6O2/c24-16-13-6-8-22(9-7-14(13)18-11-19-16)17(25)15-10-23(21-20-15)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H,18,19,24)
• InChIKey: GDJADHGDIPOOEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(1-phenyl-1,2,3-triazole-4-carbonyl)-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.374113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45990428
• LogD (pH = 7.4): 0.45590556
• Log P: 0.45996574
• 摩尔折射率: 92.7281 cm^3
• 极化性: 34.36626 Å^3
• 极化表面积: 92.48 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: 1
• Log P: -0.41
• LOG S: -2.61
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 2