N-{3-[cyclopentyl(methyl)amino]propyl}-5,6-dimethylpyrimidin-4-amine

• ChemBase编号: 817367
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: c1(c(ncnc1C)NCCCN(C1CCCC1)C)C
• Canonical SMILES: CN(C1CCCC1)CCCNc1ncnc(c1C)C
• InChI: InChI=1S/C15H26N4/c1-12-13(2)17-11-18-15(12)16-9-6-10-19(3)14-7-4-5-8-14/h11,14H,4-10H2,1-3H3,(H,16,17,18)
• InChIKey: CXTGCXOAZBYEFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[cyclopentyl(methyl)amino]propyl}-5,6-dimethylpyrimidin-4-amine
• IUPAC传统名: N-{3-[cyclopentyl(methyl)amino]propyl}-5,6-dimethylpyrimidin-4-amine
• 别名: N-cyclopentyl-N'-(5,6-dimethylpyrimidin-4-yl)-N-methylpropane-1,3-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8359218
• LogD (pH = 7.4): -0.6101938
• Log P: 2.1950688
• 摩尔折射率: 82.16 cm^3
• 极化性: 30.57892 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -2.35
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6