2-[methyl(pyridin-3-ylmethyl)amino]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide

• ChemBase编号: 466863
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n12nc(cc1CNCC2)CNC(=O)CN(Cc1cnccc1)C
• Canonical SMILES: CN(Cc1cccnc1)CC(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H22N6O/c1-21(11-13-3-2-4-17-8-13)12-16(23)19-9-14-7-15-10-18-5-6-22(15)20-14/h2-4,7-8,18H,5-6,9-12H2,1H3,(H,19,23)
• InChIKey: UELIFOSWUZQJTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-3-ylmethyl)amino]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• IUPAC传统名: 2-[methyl(pyridin-3-ylmethyl)amino]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• 别名: N~2~-methyl-N~2~-(pyridin-3-ylmethyl)-N~1~-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 13.45816
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.169887
• LogD (pH = 7.4): -1.3702455
• Log P: -0.867683
• 摩尔折射率: 99.3976 cm^3
• 极化性: 34.009846 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.26
• LOG S: -0.43
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6