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

• ChemBase编号: 605326
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: n1c([nH]c(=O)cc1c1ccccc1)c1ccc(CN(Cc2[nH]c(=O)[nH]n2)C)cc1
• Canonical SMILES: CN(Cc1n[nH]c(=O)[nH]1)Cc1ccc(cc1)c1[nH]c(=O)cc(n1)c1ccccc1
• InChI: InChI=1S/C21H20N6O2/c1-27(13-18-23-21(29)26-25-18)12-14-7-9-16(10-8-14)20-22-17(11-19(28)24-20)15-5-3-2-4-6-15/h2-11H,12-13H2,1H3,(H,22,24,28)(H2,23,25,26,29)
• InChIKey: CBNIIXQTWXSPFQ-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-phenyl-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-phenyl-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-phenyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.331598
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9108886
• LogD (pH = 7.4): 1.6473815
• Log P: 1.7258624
• 摩尔折射率: 110.8525 cm^3
• 极化性: 41.380047 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: 1.71
• LOG S: -3.5
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 6