N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 644207
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)NCCNc1c(cncc1)C
• Canonical SMILES: CC(N1CCn2c(C1)cc(n2)C(=O)NCCNc1ccncc1C)C
• InChI: InChI=1S/C18H26N6O/c1-13(2)23-8-9-24-15(12-23)10-17(22-24)18(25)21-7-6-20-16-4-5-19-11-14(16)3/h4-5,10-11,13H,6-9,12H2,1-3H3,(H,19,20)(H,21,25)
• InChIKey: XQNIXNIWFDQGKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045784
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9886691
• LogD (pH = 7.4): -0.07379338
• Log P: 0.89477646
• 摩尔折射率: 111.3502 cm^3
• 极化性: 37.027744 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: 1.87
• LOG S: -3.3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6