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

• ChemBase编号: 395208
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: n1(c(nnc1C1CCN(c2cc(C3CC3)ncn2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncnc(c1)C1CC1)CN(C)C
• InChI: InChI=1S/C19H29N7/c1-4-26-18(12-24(2)3)22-23-19(26)15-7-9-25(10-8-15)17-11-16(14-5-6-14)20-13-21-17/h11,13-15H,4-10,12H2,1-3H3
• InChIKey: FYJWQVXKQOAPMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.1543328
• LogD (pH = 7.4): 1.507362
• Log P: 1.5722957
• 摩尔折射率: 106.378 cm^3
• 极化性: 38.974766 Å^3
• 极化表面积: 62.97 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: 1.5
• LOG S: -2.06
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6