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

• ChemBase编号: 778111
• 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(Cc1nc(ccc1)C)C
• Canonical SMILES: CC(Cc1cccc(n1)C)Nc1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C18H24N4/c1-12-6-4-9-16(19-12)10-13(2)20-18-21-14(3)11-17(22-18)15-7-5-8-15/h4,6,9,11,13,15H,5,7-8,10H2,1-3H3,(H,20,21,22)
• InChIKey: MLDCOJMKDXTBLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.412055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3003545
• LogD (pH = 7.4): 3.039388
• Log P: 3.0616353
• 摩尔折射率: 89.6885 cm^3
• 极化性: 33.91242 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: 3.58
• LOG S: -3.12
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5