4-cyclobutyl-N-[1-(dimethylamino)propan-2-yl]-6-methylpyrimidin-2-amine

• ChemBase编号: 700697
• 分子式: C14H24N4
• 平均质量: 248.36716
• 单一同位素质量: 248.20009679
• SMILES: c1(nc(cc(n1)C)C1CCC1)NC(CN(C)C)C
• Canonical SMILES: CN(CC(Nc1nc(C)cc(n1)C1CCC1)C)C
• InChI: InChI=1S/C14H24N4/c1-10-8-13(12-6-5-7-12)17-14(15-10)16-11(2)9-18(3)4/h8,11-12H,5-7,9H2,1-4H3,(H,15,16,17)
• InChIKey: CNVQLUIVJIMSIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-N-[1-(dimethylamino)propan-2-yl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-N-[1-(dimethylamino)propan-2-yl]-6-methylpyrimidin-2-amine
• 别名: N~2~-(4-cyclobutyl-6-methylpyrimidin-2-yl)-N~1~,N~1~-dimethylpropane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 15.069634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.027961
• LogD (pH = 7.4): 0.61922055
• Log P: 2.1236243
• 摩尔折射率: 76.4832 cm^3
• 极化性: 28.736334 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: 2.57
• LOG S: -2.2
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5