(1-{[methyl({6-[(propan-2-yl)amino]pyrimidin-4-yl})amino]methyl}cyclobutyl)methanol

• ChemBase编号: 485860
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(cc(ncn1)NC(C)C)N(CC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CN(c1ncnc(c1)NC(C)C)C
• InChI: InChI=1S/C14H24N4O/c1-11(2)17-12-7-13(16-10-15-12)18(3)8-14(9-19)5-4-6-14/h7,10-11,19H,4-6,8-9H2,1-3H3,(H,15,16,17)
• InChIKey: GNHKUOMTHYJBOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[methyl({6-[(propan-2-yl)amino]pyrimidin-4-yl})amino]methyl}cyclobutyl)methanol
• IUPAC传统名: [1-({[6-(isopropylamino)pyrimidin-4-yl](methyl)amino}methyl)cyclobutyl]methanol
• 别名: (1-{[[6-(isopropylamino)pyrimidin-4-yl](methyl)amino]methyl}cyclobutyl)methanol

理论计算性质

JChem

• Acid pKa: 15.070598
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47971147
• LogD (pH = 7.4): 1.7525469
• Log P: 1.9152311
• 摩尔折射率: 79.8549 cm^3
• 极化性: 29.116957 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: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -3.57
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6