3-[({1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperidin-4-yl}amino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 383842
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: [nH]1c(=O)[nH]nc1CNC1CCN(c2nc(c3c(nc(cc3)C)C)ccn2)CC1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1CCC(CC1)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H24N8O/c1-12-3-4-15(13(2)22-12)16-5-8-20-18(23-16)27-9-6-14(7-10-27)21-11-17-24-19(28)26-25-17/h3-5,8,14,21H,6-7,9-11H2,1-2H3,(H2,24,25,26,28)
• InChIKey: HGMMOBCTECXZON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.561715
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.0936093
• LogD (pH = 7.4): 0.058252756
• Log P: 0.32062742
• 摩尔折射率: 105.6501 cm^3
• 极化性: 41.13415 Å^3
• 极化表面积: 107.43 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: 6
• 质子供体: 3
• Log P: 0.83
• LOG S: -2.68
• 极化表面积: 115.48 Å^2
• 可自由旋转的化学键: 5