3-butyl-4-ethyl-1-(2-oxo-2-{4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 606776
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)N1CCc2c(=O)[nH]cnc2CC1
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)N1CCc2c(CC1)nc[nH]c2=O
• InChI: InChI=1S/C18H26N6O3/c1-3-5-6-15-21-24(18(27)23(15)4-2)11-16(25)22-9-7-13-14(8-10-22)19-12-20-17(13)26/h12H,3-11H2,1-2H3,(H,19,20,26)
• InChIKey: BQFROVIVSDRKMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-ethyl-1-(2-oxo-2-{4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-butyl-4-ethyl-2-(2-oxo-2-{4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethyl)-1,2,4-triazol-3-one
• 别名: 7-[(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetyl]-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): 0.050236385
• LogD (pH = 7.4): 0.04624195
• Log P: 0.05030217
• 摩尔折射率: 100.6883 cm^3
• 极化性: 37.7511 Å^3
• 极化表面积: 97.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.67
• 极化表面积: 105.88 Å^2
• 可自由旋转的化学键: 6