(1-{[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)(methyl)amino]methyl}cyclopentyl)methanol

• ChemBase编号: 464811
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(nc(nc(c1C)CC)N)N(CC1(CO)CCCC1)C
• Canonical SMILES: OCC1(CCCC1)CN(c1nc(N)nc(c1C)CC)C
• InChI: InChI=1S/C15H26N4O/c1-4-12-11(2)13(18-14(16)17-12)19(3)9-15(10-20)7-5-6-8-15/h20H,4-10H2,1-3H3,(H2,16,17,18)
• InChIKey: SMLFXNJAJWIAOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)(methyl)amino]methyl}cyclopentyl)methanol
• IUPAC传统名: (1-{[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)(methyl)amino]methyl}cyclopentyl)methanol
• 别名: (1-{[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)(methyl)amino]methyl}cyclopentyl)methanol

理论计算性质

JChem

• Acid pKa: 15.069764
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.98298556
• LogD (pH = 7.4): 2.2829585
• Log P: 2.7143686
• 摩尔折射率: 83.6872 cm^3
• 极化性: 30.80715 Å^3
• 极化表面积: 75.27 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: 2
• Log P: 2.9
• LOG S: -3.71
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 5