N-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-4,6-dimethylpyrimidin-2-amine

• ChemBase编号: 395697
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c1(nc(cc(n1)C)C)NCC(c1ncccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccn1)CNc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C15H21N5/c1-11-9-12(2)19-15(18-11)17-10-14(20(3)4)13-7-5-6-8-16-13/h5-9,14H,10H2,1-4H3,(H,17,18,19)
• InChIKey: CXLRBSZBOBVUKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-4,6-dimethylpyrimidin-2-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-4,6-dimethylpyrimidin-2-amine
• 别名: N~2~-(4,6-dimethylpyrimidin-2-yl)-N~1~,N~1~-dimethyl-1-pyridin-2-ylethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 15.182111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3995848
• LogD (pH = 7.4): 1.0848604
• Log P: 1.2829133
• 摩尔折射率: 81.743 cm^3
• 极化性: 30.792639 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -0.45
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5