N-[1-({1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 614691
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(n(ncc1)CC1=CCN(Cc2nc(nc(c2)O)C)CC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1CC1=CCN(CC1)Cc1cc(O)nc(n1)C
• InChI: InChI=1S/C17H22N6O2/c1-12-19-15(9-17(25)20-12)11-22-7-4-14(5-8-22)10-23-16(3-6-18-23)21-13(2)24/h3-4,6,9H,5,7-8,10-11H2,1-2H3,(H,21,24)(H,19,20,25)
• InChIKey: MJLNDTOULILQBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: N-[2-({1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl}methyl)pyrazol-3-yl]acetamide
• 别名: N-[1-({1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.950247
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.034717355
• LogD (pH = 7.4): 0.7174796
• Log P: 0.74408966
• 摩尔折射率: 107.6393 cm^3
• 极化性: 35.663578 Å^3
• 极化表面积: 96.17 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: 6
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.15
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5