1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-4-phenyl-1,4-diazepane

• ChemBase编号: 740554
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1CCN(c2ccccc2)CCC1
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-14-13-15(2)25-17(21-22-19(25)20-14)18(26)24-10-6-9-23(11-12-24)16-7-4-3-5-8-16/h3-5,7-8,13H,6,9-12H2,1-2H3
• InChIKey: XCBDJNFRUGMOQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-4-phenyl-1,4-diazepane
• IUPAC传统名: 1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-4-phenyl-1,4-diazepane
• 别名: 5,7-dimethyl-3-[(4-phenyl-1,4-diazepan-1-yl)carbonyl][1,2,4]triazolo[4,3-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5681262
• LogD (pH = 7.4): 0.6503556
• Log P: 0.65151155
• 摩尔折射率: 104.51 cm^3
• 极化性: 37.12798 Å^3
• 极化表面积: 66.63 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: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.87
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2