[1-({[6-(piperidin-3-yl)pyrimidin-4-yl]amino}methyl)cyclobutyl]methanol

• ChemBase编号: 858705
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1c(ncnc1NCC1(CO)CCC1)C1CNCCC1
• Canonical SMILES: OCC1(CCC1)CNc1ncnc(c1)C1CCCNC1
• InChI: InChI=1S/C15H24N4O/c20-10-15(4-2-5-15)9-17-14-7-13(18-11-19-14)12-3-1-6-16-8-12/h7,11-12,16,20H,1-6,8-10H2,(H,17,18,19)
• InChIKey: ROLJOSVVLNYXNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({[6-(piperidin-3-yl)pyrimidin-4-yl]amino}methyl)cyclobutyl]methanol
• IUPAC传统名: [1-({[6-(piperidin-3-yl)pyrimidin-4-yl]amino}methyl)cyclobutyl]methanol
• 别名: (1-{[(6-piperidin-3-ylpyrimidin-4-yl)amino]methyl}cyclobutyl)methanol

理论计算性质

JChem

• Acid pKa: 15.071042
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3790739
• LogD (pH = 7.4): -1.3995088
• Log P: 0.8302023
• 摩尔折射率: 80.8145 cm^3
• 极化性: 30.540726 Å^3
• 极化表面积: 70.07 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: 4
• 质子供体: 3
• Log P: 1.06
• LOG S: -1.11
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 5