4-ethyl-3-({1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-4-yl}methyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 493970
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2cnc(nc2)NCC)CC1)C)CC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(CC1)Cc1nn(c(=O)n1CC)C
• InChI: InChI=1S/C18H27N7O2/c1-4-19-17-20-11-14(12-21-17)16(26)24-8-6-13(7-9-24)10-15-22-23(3)18(27)25(15)5-2/h11-13H,4-10H2,1-3H3,(H,19,20,21)
• InChIKey: FAGNKHWGEBGWGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.322144
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.58537215
• LogD (pH = 7.4): 0.5854584
• Log P: 0.5854595
• 摩尔折射率: 104.5034 cm^3
• 极化性: 38.13255 Å^3
• 极化表面积: 94.03 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: 0.64
• LOG S: -2.47
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 6