2-(3-{[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]methyl}piperidin-1-yl)ethan-1-ol

• ChemBase编号: 758971
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(nc(cc(n1)C)C1CCC1)NCC1CN(CCC1)CCO
• Canonical SMILES: OCCN1CCCC(C1)CNc1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C17H28N4O/c1-13-10-16(15-5-2-6-15)20-17(19-13)18-11-14-4-3-7-21(12-14)8-9-22/h10,14-15,22H,2-9,11-12H2,1H3,(H,18,19,20)
• InChIKey: CTSVPWSQUNEDPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]methyl}piperidin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-{[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]methyl}piperidin-1-yl)ethanol
• 别名: 2-(3-{[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]methyl}piperidin-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.44447
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5351291
• LogD (pH = 7.4): 0.2355413
• Log P: 1.5272664
• 摩尔折射率: 90.5079 cm^3
• 极化性: 34.14921 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -2.66
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6