6-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 579422
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: n12c(=O)c(C(=O)N3CC(N(c4c(OC)cccc4)CC3)(C)C)c[nH]c1ncn2
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1c[nH]c2n(c1=O)ncn2
• InChI: InChI=1S/C19H22N6O3/c1-19(2)11-23(8-9-24(19)14-6-4-5-7-15(14)28-3)16(26)13-10-20-18-21-12-22-25(18)17(13)27/h4-7,10,12H,8-9,11H2,1-3H3,(H,20,21,22)
• InChIKey: BUUCPOASQTXWIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 6-{[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 9.943605
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5191207
• LogD (pH = 7.4): 1.5181972
• Log P: 1.5193787
• 摩尔折射率: 105.9797 cm^3
• 极化性: 38.68186 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.59
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 3