N-[3-(dimethylamino)-2,2-dimethylpropyl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 495514
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(nc(cc(n1)C)NCC(CN(C)C)(C)C)c1cnccc1
• Canonical SMILES: CN(CC(CNc1cc(C)nc(n1)c1cccnc1)(C)C)C
• InChI: InChI=1S/C17H25N5/c1-13-9-15(19-11-17(2,3)12-22(4)5)21-16(20-13)14-7-6-8-18-10-14/h6-10H,11-12H2,1-5H3,(H,19,20,21)
• InChIKey: USPAPVLAVQBKNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: N,N,2,2-tetramethyl-N'-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)propane-1,3-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3598258
• LogD (pH = 7.4): 0.6114974
• Log P: 2.6382318
• 摩尔折射率: 102.7191 cm^3
• 极化性: 35.257347 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -2.99
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6