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

• ChemBase编号: 479276
• 分子式: C17H18F2N6O
• 平均质量: 360.3612264
• 单一同位素质量: 360.15101567
• SMILES: n1c([nH]c(=O)cc1C(F)F)c1ccc(CN(Cc2n(cnn2)C)C)cc1
• Canonical SMILES: CN(Cc1nncn1C)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C(F)F
• InChI: InChI=1S/C17H18F2N6O/c1-24(9-14-23-20-10-25(14)2)8-11-3-5-12(6-4-11)17-21-13(16(18)19)7-15(26)22-17/h3-7,10,16H,8-9H2,1-2H3,(H,21,22,26)
• InChIKey: KOOBFZQKLROHTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.53296
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27456784
• LogD (pH = 7.4): 0.48395723
• Log P: 0.5404817
• 摩尔折射率: 96.2011 cm^3
• 极化性: 34.32705 Å^3
• 极化表面积: 75.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.48
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5