N-({1-[ethyl(methyl)amino]cyclopentyl}methyl)-5,6-dimethylpyrimidin-4-amine

• ChemBase编号: 834083
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: c1(c(ncnc1C)NCC1(N(CC)C)CCCC1)C
• Canonical SMILES: CCN(C1(CCCC1)CNc1ncnc(c1C)C)C
• InChI: InChI=1S/C15H26N4/c1-5-19(4)15(8-6-7-9-15)10-16-14-12(2)13(3)17-11-18-14/h11H,5-10H2,1-4H3,(H,16,17,18)
• InChIKey: CFTICYXZDXQIMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.829304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5420564
• LogD (pH = 7.4): -0.12877297
• Log P: 2.4156857
• 摩尔折射率: 81.9328 cm^3
• 极化性: 30.578882 Å^3
• 极化表面积: 41.05 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: 1
• Log P: 3.11
• LOG S: -2.32
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5