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

• ChemBase编号: 842371
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1([nH]c(=O)cc(n1)CC)c1ccc(CN2CCC(c3n(cnn3)C)CC2)cc1
• Canonical SMILES: CCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C21H26N6O/c1-3-18-12-19(28)24-20(23-18)16-6-4-15(5-7-16)13-27-10-8-17(9-11-27)21-25-22-14-26(21)2/h4-7,12,14,17H,3,8-11,13H2,1-2H3,(H,23,24,28)
• InChIKey: DJBBVVCRABCQSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.188127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3725336
• LogD (pH = 7.4): 0.3608948
• Log P: 1.1935439
• 摩尔折射率: 113.2106 cm^3
• 极化性: 41.384083 Å^3
• 极化表面积: 75.41 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: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.53
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5