N-cyclohexyl-5-(1-{[(2-ethylpyrimidin-5-yl)methyl]amino}ethyl)-N,4-dimethylpyrimidin-2-amine

• ChemBase编号: 732174
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: c1(nc(c(cn1)C(NCc1cnc(nc1)CC)C)C)N(C1CCCCC1)C
• Canonical SMILES: CCc1ncc(cn1)CNC(c1cnc(nc1C)N(C1CCCCC1)C)C
• InChI: InChI=1S/C21H32N6/c1-5-20-23-12-17(13-24-20)11-22-15(2)19-14-25-21(26-16(19)3)27(4)18-9-7-6-8-10-18/h12-15,18,22H,5-11H2,1-4H3
• InChIKey: DRVZOBLQMIAMEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-5-(1-{[(2-ethylpyrimidin-5-yl)methyl]amino}ethyl)-N,4-dimethylpyrimidin-2-amine
• IUPAC传统名: N-cyclohexyl-5-(1-{[(2-ethylpyrimidin-5-yl)methyl]amino}ethyl)-N,4-dimethylpyrimidin-2-amine
• 别名: N-cyclohexyl-5-(1-{[(2-ethyl-5-pyrimidinyl)methyl]amino}ethyl)-N,4-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2136122
• LogD (pH = 7.4): 2.9589527
• Log P: 3.617118
• 摩尔折射率: 110.8976 cm^3
• 极化性: 42.061474 Å^3
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -5.14
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 6