4-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-N,N,5,6-tetramethylpyrimidin-2-amine

• ChemBase编号: 652375
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CCN(Cc2ncc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(CC1)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C20H30N6/c1-6-17-7-8-18(21-13-17)14-25-9-11-26(12-10-25)19-15(2)16(3)22-20(23-19)24(4)5/h7-8,13H,6,9-12,14H2,1-5H3
• InChIKey: UNAUEOTUCQLMEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-N,N,5,6-tetramethylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-N,N,5,6-tetramethylpyrimidin-2-amine
• 别名: 4-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-N,N,5,6-tetramethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1871326
• LogD (pH = 7.4): 3.2292333
• Log P: 3.5772405
• 摩尔折射率: 109.0975 cm^3
• 极化性: 40.33028 Å^3
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -2.03
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 5