N4-{2-[cyclopentyl(methyl)amino]ethyl}-N4,5-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 586447
• 分子式: C14H25N5
• 平均质量: 263.3818
• 单一同位素质量: 263.21099583
• SMILES: n1c(c(cnc1N)C)N(CCN(C1CCCC1)C)C
• Canonical SMILES: CN(c1nc(N)ncc1C)CCN(C1CCCC1)C
• InChI: InChI=1S/C14H25N5/c1-11-10-16-14(15)17-13(11)19(3)9-8-18(2)12-6-4-5-7-12/h10,12H,4-9H2,1-3H3,(H2,15,16,17)
• InChIKey: SVCKCZQDGIUNSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{2-[cyclopentyl(methyl)amino]ethyl}-N4,5-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-{2-[cyclopentyl(methyl)amino]ethyl}-N4,5-dimethylpyrimidine-2,4-diamine
• 别名: N~4~-{2-[cyclopentyl(methyl)amino]ethyl}-N~4~,5-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.62749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1464205
• LogD (pH = 7.4): 0.071753934
• Log P: 2.4888647
• 摩尔折射率: 81.5843 cm^3
• 极化性: 29.94887 Å^3
• 极化表面积: 58.28 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: 1.99
• LOG S: -1.89
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 5