N-{1-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide

• ChemBase编号: 325672
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: c1(n(ncc1)C1CCN(c2nc(nc(c2)C)N)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)c1cc(C)nc(n1)N)Cc1ccccc1
• InChI: InChI=1S/C21H25N7O/c1-15-13-19(26-21(22)24-15)27-11-8-17(9-12-27)28-18(7-10-23-28)25-20(29)14-16-5-3-2-4-6-16/h2-7,10,13,17H,8-9,11-12,14H2,1H3,(H,25,29)(H2,22,24,26)
• InChIKey: ILDQVWIKVUMAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide
• IUPAC传统名: N-{2-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]pyrazol-3-yl}-2-phenylacetamide
• 别名: N-{1-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.409861
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2899957
• LogD (pH = 7.4): 1.4250927
• Log P: 2.1325507
• 摩尔折射率: 125.9649 cm^3
• 极化性: 41.859974 Å^3
• 极化表面积: 101.96 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: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.84
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 5