4-(3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoyl)-3-ethyl-3-methylpiperazin-2-one

• ChemBase编号: 632507
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N1C(C(=O)NCC1)(CC)C)C)ncn2
• Canonical SMILES: CCC1(C)C(=O)NCCN1C(=O)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C17H24N6O2/c1-5-17(4)15(25)18-8-9-22(17)14(24)7-6-13-11(2)21-16-19-10-20-23(16)12(13)3/h10H,5-9H2,1-4H3,(H,18,25)
• InChIKey: MKYBQQKRUORQDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoyl)-3-ethyl-3-methylpiperazin-2-one
• IUPAC传统名: 4-(3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoyl)-3-ethyl-3-methylpiperazin-2-one
• 别名: 4-[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-3-ethyl-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.961232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5134534
• LogD (pH = 7.4): 0.5134548
• Log P: 0.5134549
• 摩尔折射率: 105.436 cm^3
• 极化性: 35.198864 Å^3
• 极化表面积: 92.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.52
• 极化表面积: 92.49 Å^2
• 可自由旋转的化学键: 4