4-cyclobutyl-6-methyl-N-[1-(6-methylpyridin-2-yl)propyl]pyrimidin-2-amine

• ChemBase编号: 744636
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: c1(nc(cc(n1)C)C1CCC1)NC(c1nc(ccc1)C)CC
• Canonical SMILES: CCC(c1cccc(n1)C)Nc1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C18H24N4/c1-4-15(16-10-5-7-12(2)19-16)21-18-20-13(3)11-17(22-18)14-8-6-9-14/h5,7,10-11,14-15H,4,6,8-9H2,1-3H3,(H,20,21,22)
• InChIKey: MSCBXVZUUYLTFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-6-methyl-N-[1-(6-methylpyridin-2-yl)propyl]pyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-6-methyl-N-[1-(6-methylpyridin-2-yl)propyl]pyrimidin-2-amine
• 别名: 4-cyclobutyl-6-methyl-N-[1-(6-methylpyridin-2-yl)propyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.760943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4215317
• LogD (pH = 7.4): 3.498271
• Log P: 3.4993343
• 摩尔折射率: 89.5882 cm^3
• 极化性: 33.98733 Å^3
• 极化表面积: 50.7 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: 3.69
• LOG S: -3.21
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5