2-[4-({methyl[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenyl]-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 345495
• 分子式: C16H15F3N6O2
• 平均质量: 380.3245096
• 单一同位素质量: 380.12085841
• SMILES: n1c(cc(=O)[nH]c1c1ccc(CN(Cc2[nH]c(=O)[nH]n2)C)cc1)C(F)(F)F
• Canonical SMILES: CN(Cc1n[nH]c(=O)[nH]1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N6O2/c1-25(8-12-21-15(27)24-23-12)7-9-2-4-10(5-3-9)14-20-11(16(17,18)19)6-13(26)22-14/h2-6H,7-8H2,1H3,(H,20,22,26)(H2,21,23,24,27)
• InChIKey: TXVVAFZTJDHDGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({methyl[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenyl]-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[4-({methyl[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]amino}methyl)phenyl]-6-(trifluoromethyl)-3H-pyrimidin-4-one
• 别名: 2-[4-({methyl[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenyl]-6-(trifluoromethyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.035505
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.41413638
• LogD (pH = 7.4): 1.1089886
• Log P: 1.2283188
• 摩尔折射率: 91.69 cm^3
• 极化性: 33.002434 Å^3
• 极化表面积: 98.19 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: 3
• Log P: 0.63
• LOG S: -2.51
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 5