N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 699306
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: O=C(c1nc2n(c1)CCNC2)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C15H22N6O/c1-10-12(11(2)19-18-10)4-6-20(3)15(22)13-9-21-7-5-16-8-14(21)17-13/h9,16H,4-8H2,1-3H3,(H,18,19)
• InChIKey: FTOKVBLASPOZND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.242742
• LogD (pH = 7.4): -0.19041963
• Log P: -0.12946525
• 摩尔折射率: 85.8115 cm^3
• 极化性: 31.695381 Å^3
• 极化表面积: 78.84 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: 4
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.19
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4