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

• ChemBase编号: 749020
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: n1(c(nnc1C1CCN(c2c(C(C)C)cncn2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncncc1C(C)C)CN(C)C
• InChI: InChI=1S/C19H31N7/c1-6-26-17(12-24(4)5)22-23-18(26)15-7-9-25(10-8-15)19-16(14(2)3)11-20-13-21-19/h11,13-15H,6-10,12H2,1-5H3
• InChIKey: JHMFTFGQKLBQDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-5-{1-[5-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: ({4-ethyl-5-[1-(5-isopropylpyrimidin-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({4-ethyl-5-[1-(5-isopropylpyrimidin-4-yl)piperidin-4-yl]-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): 0.67927986
• LogD (pH = 7.4): 1.8452957
• Log P: 1.9061384
• 摩尔折射率: 108.5781 cm^3
• 极化性: 39.702984 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: 1.79
• LOG S: -2.33
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6