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

• ChemBase编号: 669211
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nc([nH]c(=O)c1)C)C1CN(Cc2ccc(n3ncnc3)cc2)CCC1
• Canonical SMILES: O=c1cc(nc([nH]1)C)C1CCCN(C1)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C19H22N6O/c1-14-22-18(9-19(26)23-14)16-3-2-8-24(11-16)10-15-4-6-17(7-5-15)25-13-20-12-21-25/h4-7,9,12-13,16H,2-3,8,10-11H2,1H3,(H,22,23,26)
• InChIKey: WNYGELGFGWSVGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.54804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.294166
• LogD (pH = 7.4): -0.80030614
• Log P: 0.43408343
• 摩尔折射率: 102.7389 cm^3
• 极化性: 38.537197 Å^3
• 极化表面积: 75.41 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: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.91
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4