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

• ChemBase编号: 525272
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1c(nc(cc1N(CC1(CO)CCC1)C)C)N(C)C
• Canonical SMILES: OCC1(CCC1)CN(c1cc(C)nc(n1)N(C)C)C
• InChI: InChI=1S/C14H24N4O/c1-11-8-12(16-13(15-11)17(2)3)18(4)9-14(10-19)6-5-7-14/h8,19H,5-7,9-10H2,1-4H3
• InChIKey: QVKXJCPYQVQETF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({[2-(dimethylamino)-6-methylpyrimidin-4-yl](methyl)amino}methyl)cyclobutyl]methanol
• IUPAC传统名: [1-({[2-(dimethylamino)-6-methylpyrimidin-4-yl](methyl)amino}methyl)cyclobutyl]methanol
• 别名: (1-{[[2-(dimethylamino)-6-methylpyrimidin-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: 1
• LogD (pH = 5.5): 0.22656277
• LogD (pH = 7.4): 1.4976559
• Log P: 1.9928125
• 摩尔折射率: 79.1463 cm^3
• 极化性: 29.043728 Å^3
• 极化表面积: 52.49 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: 1
• Log P: 2.62
• LOG S: -3.36
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5