1-{[5-(5-ethyl-2-methylpyrimidin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 591256
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c12n(nc(c1)CN1CC(C(=O)N)CCC1)CCN(c1nc(ncc1CC)C)C2
• Canonical SMILES: CCc1cnc(nc1N1CCn2c(C1)cc(n2)CN1CCCC(C1)C(=O)N)C
• InChI: InChI=1S/C20H29N7O/c1-3-15-10-22-14(2)23-20(15)26-7-8-27-18(13-26)9-17(24-27)12-25-6-4-5-16(11-25)19(21)28/h9-10,16H,3-8,11-13H2,1-2H3,(H2,21,28)
• InChIKey: BRAHRTUUCXCMJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(5-ethyl-2-methylpyrimidin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{[5-(5-ethyl-2-methylpyrimidin-4-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidine-3-carboxamide
• 别名: 1-{[5-(5-ethyl-2-methyl-4-pyrimidinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.946978
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0132505
• LogD (pH = 7.4): 1.2149937
• Log P: 1.5773373
• 摩尔折射率: 121.2261 cm^3
• 极化性: 41.06686 Å^3
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.85
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5