1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethan-1-one

• ChemBase编号: 458864
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12n(ncn1)cc(cn2)CC(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)Cc1cnc2n(c1)ncn2
• InChI: InChI=1S/C20H24N6O/c1-14-5-6-17(8-15(14)2)24-18-4-3-7-25(12-18)19(27)9-16-10-21-20-22-13-23-26(20)11-16/h5-6,8,10-11,13,18,24H,3-4,7,9,12H2,1-2H3
• InChIKey: KWLBPZCCMSPFOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethan-1-one
• IUPAC传统名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone
• 别名: N-(3,4-dimethylphenyl)-1-([1,2,4]triazolo[1,5-a]pyrimidin-6-ylacetyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1039429
• LogD (pH = 7.4): 2.255299
• Log P: 2.2576168
• 摩尔折射率: 118.1045 cm^3
• 极化性: 39.15237 Å^3
• 极化表面积: 75.42 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: 1
• Log P: 3.31
• LOG S: -4.53
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4