1-(4-methyl-2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}pyrimidin-5-yl)ethan-1-one

• ChemBase编号: 402132
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(nc(c(cn1)C(=O)C)C)N1CCC(Cn2ncc(c2)C)CC1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)c1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C17H23N5O/c1-12-8-19-22(10-12)11-15-4-6-21(7-5-15)17-18-9-16(14(3)23)13(2)20-17/h8-10,15H,4-7,11H2,1-3H3
• InChIKey: GIZFMYRSHBKIFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}pyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(4-methyl-2-{4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl}pyrimidin-5-yl)ethanone
• 别名: 1-(4-methyl-2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}pyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.755901
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7358811
• LogD (pH = 7.4): 1.7373292
• Log P: 1.7373477
• 摩尔折射率: 102.3748 cm^3
• 极化性: 33.5953 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4