4-cyclobutyl-6-methyl-N-(oxolan-3-yl)pyrimidin-2-amine

• ChemBase编号: 624302
• 分子式: C13H19N3O
• 平均质量: 233.30946
• 单一同位素质量: 233.15281224
• SMILES: c1(nc(cc(n1)C)C1CCC1)NC1CCOC1
• Canonical SMILES: Cc1nc(NC2CCOC2)nc(c1)C1CCC1
• InChI: InChI=1S/C13H19N3O/c1-9-7-12(10-3-2-4-10)16-13(14-9)15-11-5-6-17-8-11/h7,10-11H,2-6,8H2,1H3,(H,14,15,16)
• InChIKey: UPDAEBYJEHNVHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-6-methyl-N-(oxolan-3-yl)pyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-6-methyl-N-(oxolan-3-yl)pyrimidin-2-amine
• 别名: 4-cyclobutyl-6-methyl-N-(tetrahydrofuran-3-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.405615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5109068
• LogD (pH = 7.4): 1.5885434
• Log P: 1.5896312
• 摩尔折射率: 67.6554 cm^3
• 极化性: 25.332714 Å^3
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.47
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 3