2-(4-{[(2-amino-5-ethylpyrimidin-4-yl)(methyl)amino]methyl}piperidin-1-yl)ethan-1-ol

• ChemBase编号: 340969
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: n1c(N(CC2CCN(CC2)CCO)C)c(cnc1N)CC
• Canonical SMILES: OCCN1CCC(CC1)CN(c1nc(N)ncc1CC)C
• InChI: InChI=1S/C15H27N5O/c1-3-13-10-17-15(16)18-14(13)19(2)11-12-4-6-20(7-5-12)8-9-21/h10,12,21H,3-9,11H2,1-2H3,(H2,16,17,18)
• InChIKey: YJEWQKAOAZMMKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(2-amino-5-ethylpyrimidin-4-yl)(methyl)amino]methyl}piperidin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[(2-amino-5-ethylpyrimidin-4-yl)(methyl)amino]methyl}piperidin-1-yl)ethanol
• 别名: 2-(4-{[(2-amino-5-ethylpyrimidin-4-yl)(methyl)amino]methyl}piperidin-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.58866
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0385396
• LogD (pH = 7.4): -0.3736576
• Log P: 1.3573918
• 摩尔折射率: 88.3144 cm^3
• 极化性: 32.412556 Å^3
• 极化表面积: 78.51 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: 2.16
• LOG S: -1.28
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6