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

• ChemBase编号: 728895
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c12n(nc(c1)CN1CC(NC(=O)C)CC1)CCN(c1nc(c(cn1)C)CC)C2
• Canonical SMILES: CCc1nc(ncc1C)N1CCn2c(C1)cc(n2)CN1CCC(C1)NC(=O)C
• InChI: InChI=1S/C20H29N7O/c1-4-19-14(2)10-21-20(23-19)26-7-8-27-18(13-26)9-17(24-27)12-25-6-5-16(11-25)22-15(3)28/h9-10,16H,4-8,11-13H2,1-3H3,(H,22,28)
• InChIKey: WMIZPFPQEZYWAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.284095
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.04767692
• LogD (pH = 7.4): 1.0139385
• Log P: 1.0756354
• 摩尔折射率: 120.7617 cm^3
• 极化性: 41.06927 Å^3
• 极化表面积: 79.18 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: 0.48
• LOG S: -2.41
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5