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

• ChemBase编号: 667436
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1(c(=O)n(nc1C1CCN(c2cc(N3CCOCC3)ncn2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H27N7O2/c1-3-25-17(21-22(2)18(25)26)14-4-6-23(7-5-14)15-12-16(20-13-19-15)24-8-10-27-11-9-24/h12-14H,3-11H2,1-2H3
• InChIKey: RDQMFIDVSDHUOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.48564628
• LogD (pH = 7.4): 1.6666181
• Log P: 1.7769958
• 摩尔折射率: 104.7268 cm^3
• 极化性: 38.228294 Å^3
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.15
• LOG S: -2.25
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 4