N-{2-[cyclopentyl(methyl)amino]ethyl}-N,5,6-trimethylpyrimidin-4-amine

• ChemBase编号: 821695
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: c1(c(c(ncn1)C)C)N(CCN(C1CCCC1)C)C
• Canonical SMILES: CN(c1ncnc(c1C)C)CCN(C1CCCC1)C
• InChI: InChI=1S/C15H26N4/c1-12-13(2)16-11-17-15(12)19(4)10-9-18(3)14-7-5-6-8-14/h11,14H,5-10H2,1-4H3
• InChIKey: PIAYKGICWJTJPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[cyclopentyl(methyl)amino]ethyl}-N,5,6-trimethylpyrimidin-4-amine
• IUPAC传统名: N-{2-[cyclopentyl(methyl)amino]ethyl}-N,5,6-trimethylpyrimidin-4-amine
• 别名: N-cyclopentyl-N'-(5,6-dimethylpyrimidin-4-yl)-N,N'-dimethylethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0968056
• LogD (pH = 7.4): 0.5019085
• Log P: 2.7703748
• 摩尔折射率: 81.5294 cm^3
• 极化性: 30.57847 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.4
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5