4-ethyl-N,N-dimethyl-6-{4-[methyl(1,2-oxazol-3-ylmethyl)amino]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 693699
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n1c(nc(cc1N1CCC(N(Cc2nocc2)C)CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC(CC1)N(Cc1nocc1)C
• InChI: InChI=1S/C18H28N6O/c1-5-14-12-17(20-18(19-14)22(2)3)24-9-6-16(7-10-24)23(4)13-15-8-11-25-21-15/h8,11-12,16H,5-7,9-10,13H2,1-4H3
• InChIKey: HLBRXFMFMOLEMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N,N-dimethyl-6-{4-[methyl(1,2-oxazol-3-ylmethyl)amino]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-N,N-dimethyl-6-{4-[methyl(1,2-oxazol-3-ylmethyl)amino]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-ethyl-6-{4-[(isoxazol-3-ylmethyl)(methyl)amino]piperidin-1-yl}-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2222034
• LogD (pH = 7.4): 1.7726526
• Log P: 2.5682693
• 摩尔折射率: 102.0409 cm^3
• 极化性: 37.36977 Å^3
• 极化表面积: 61.53 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: 2.52
• LOG S: -2.86
• 极化表面积: 61.53 Å^2
• 可自由旋转的化学键: 6