1-(2-{[2-amino-6-(propan-2-yl)pyrimidin-4-yl](methyl)amino}ethyl)cyclopentan-1-ol

• ChemBase编号: 832459
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1c(cc(nc1N)C(C)C)N(CCC1(O)CCCC1)C
• Canonical SMILES: Nc1nc(cc(n1)C(C)C)N(CCC1(O)CCCC1)C
• InChI: InChI=1S/C15H26N4O/c1-11(2)12-10-13(18-14(16)17-12)19(3)9-8-15(20)6-4-5-7-15/h10-11,20H,4-9H2,1-3H3,(H2,16,17,18)
• InChIKey: PGSCIUBIHZBFDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-amino-6-(propan-2-yl)pyrimidin-4-yl](methyl)amino}ethyl)cyclopentan-1-ol
• IUPAC传统名: 1-{2-[(2-amino-6-isopropylpyrimidin-4-yl)(methyl)amino]ethyl}cyclopentan-1-ol
• 别名: 1-{2-[(2-amino-6-isopropylpyrimidin-4-yl)(methyl)amino]ethyl}cyclopentanol

理论计算性质

JChem

• Acid pKa: 14.738425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8646405
• LogD (pH = 7.4): 2.1414382
• Log P: 2.6253176
• 摩尔折射率: 83.3642 cm^3
• 极化性: 30.88301 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: 2.78
• LOG S: -3.6
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 5