6-{1-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 590288
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: n1(ncc(c1)C)c1cc(N2CCC(c3cc(=O)[nH]cn3)CC2)ncn1
• Canonical SMILES: Cc1cnn(c1)c1ncnc(c1)N1CCC(CC1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C17H19N7O/c1-12-8-22-24(9-12)16-7-15(19-11-20-16)23-4-2-13(3-5-23)14-6-17(25)21-10-18-14/h6-11,13H,2-5H2,1H3,(H,18,21,25)
• InChIKey: HPKFXQWZVLQVLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}-3H-pyrimidin-4-one
• 别名: 6-{1-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.429746
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1321733
• LogD (pH = 7.4): 1.5188116
• Log P: 1.5306537
• 摩尔折射率: 97.3915 cm^3
• 极化性: 34.68647 Å^3
• 极化表面积: 88.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.52
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3