5-methyl-N-{3-[(pyridin-3-yl)amino]propyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 718789
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NCCCNc1cnccc1
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C16H22N6O/c1-21-8-9-22-14(12-21)10-15(20-22)16(23)19-7-3-6-18-13-4-2-5-17-11-13/h2,4-5,10-11,18H,3,6-9,12H2,1H3,(H,19,23)
• InChIKey: HIHBWKARWDUJPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{3-[(pyridin-3-yl)amino]propyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-[3-(pyridin-3-ylamino)propyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-methyl-N-[3-(pyridin-3-ylamino)propyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.062779
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1296444
• LogD (pH = 7.4): -0.34968373
• Log P: -0.33206818
• 摩尔折射率: 102.007 cm^3
• 极化性: 33.431133 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: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.26
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6