1-(4-methoxyphenyl)-5-methyl-4-{7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-2-one

• ChemBase编号: 510744
• 分子式: C18H18N6O4
• 平均质量: 382.37332
• 单一同位素质量: 382.13895309
• SMILES: n12c(=O)c(C(=O)N3CC(=O)N(CC3C)c3ccc(cc3)OC)c[nH]c1ncn2
• Canonical SMILES: COc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1c[nH]c2n(c1=O)ncn2
• InChI: InChI=1S/C18H18N6O4/c1-11-8-23(12-3-5-13(28-2)6-4-12)15(25)9-22(11)16(26)14-7-19-18-20-10-21-24(18)17(14)27/h3-7,10-11H,8-9H2,1-2H3,(H,19,20,21)
• InChIKey: AOJLVPNYPKHUIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.9389715
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.10536805
• LogD (pH = 7.4): 0.10419739
• Log P: 0.1053886
• 摩尔折射率: 100.3017 cm^3
• 极化性: 36.95821 Å^3
• 极化表面积: 109.66 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: 6
• 质子供体: 1
• Log P: -0.34
• LOG S: -3.01
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 3