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

• ChemBase编号: 634211
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: n1(c(=O)n(nc1CC1CCN(c2nc(cc(n2)OC)OC)CC1)C)CC
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCC(CC1)Cc1nn(c(=O)n1CC)C
• InChI: InChI=1S/C17H26N6O3/c1-5-23-13(20-21(2)17(23)24)10-12-6-8-22(9-7-12)16-18-14(25-3)11-15(19-16)26-4/h11-12H,5-10H2,1-4H3
• InChIKey: QBJWWLIMWCJJTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]methyl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]methyl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]methyl}-4-ethyl-2-methyl-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): 2.4128547
• LogD (pH = 7.4): 2.4391513
• Log P: 2.4394975
• 摩尔折射率: 98.6712 cm^3
• 极化性: 36.666042 Å^3
• 极化表面积: 83.39 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: 6
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.26
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6