1-[2-(dimethylamino)ethyl]-3-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 645020
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(c2c(c(ncn2)C)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)c1ncnc(c1C)C
• InChI: InChI=1S/C19H31N7O/c1-6-25-18(22-26(19(25)27)11-10-23(4)5)16-8-7-9-24(12-16)17-14(2)15(3)20-13-21-17/h13,16H,6-12H2,1-5H3
• InChIKey: ALDWTMIBECNORI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-3-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-5-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-yl]-4-ethyl-1,2,4-triazol-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-5-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-yl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8673723
• LogD (pH = 7.4): 1.3617256
• Log P: 2.1123383
• 摩尔折射率: 108.408 cm^3
• 极化性: 40.29644 Å^3
• 极化表面积: 68.17 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: 0
• Log P: -0.1
• LOG S: -3.15
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6