2-methyl-6-{1-[2-(1H-1,2,4-triazol-5-yl)benzoyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 376931
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(nc([nH]c(=O)c1)C)C1CN(C(=O)c2c(c3ncn[nH]3)cccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1c1ncn[nH]1)N1CCCC(C1)c1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C19H20N6O2/c1-12-22-16(9-17(26)23-12)13-5-4-8-25(10-13)19(27)15-7-3-2-6-14(15)18-20-11-21-24-18/h2-3,6-7,9,11,13H,4-5,8,10H2,1H3,(H,20,21,24)(H,22,23,26)
• InChIKey: PLYAFJRTTGVLJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[2-(1H-1,2,4-triazol-5-yl)benzoyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-6-{1-[2-(2H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl}-3H-pyrimidin-4-one
• 别名: 2-methyl-6-{1-[2-(1H-1,2,4-triazol-5-yl)benzoyl]piperidin-3-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.0921135
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.58748657
• LogD (pH = 7.4): 0.5100818
• Log P: 0.5886478
• 摩尔折射率: 113.4953 cm^3
• 极化性: 38.027565 Å^3
• 极化表面积: 103.34 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: 2
• Log P: 0.19
• LOG S: -3.33
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 3