2-methyl-8-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 315755
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c12n(c(cc(n1)C(=O)N1CC3C(=O)N(CCN3CC1)C)C(C)C)ncn2
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C17H23N7O2/c1-11(2)13-8-12(20-17-18-10-19-24(13)17)15(25)23-7-6-22-5-4-21(3)16(26)14(22)9-23/h8,10-11,14H,4-7,9H2,1-3H3
• InChIKey: KSGUXELURWMSCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.710888
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.06635958
• LogD (pH = 7.4): -0.011352713
• Log P: -0.010604363
• 摩尔折射率: 107.7766 cm^3
• 极化性: 35.88952 Å^3
• 极化表面积: 86.94 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: 6
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.46
• 极化表面积: 86.94 Å^2
• 可自由旋转的化学键: 2