4-{[(trimethylpyrimidin-4-yl)amino]methyl}hexane-1,4-diol

• ChemBase编号: 684490
• 分子式: C14H25N3O2
• 平均质量: 267.3672
• 单一同位素质量: 267.19467706
• SMILES: c1(nc(nc(c1C)C)C)NCC(O)(CC)CCCO
• Canonical SMILES: OCCCC(CNc1nc(C)nc(c1C)C)(CC)O
• InChI: InChI=1S/C14H25N3O2/c1-5-14(19,7-6-8-18)9-15-13-10(2)11(3)16-12(4)17-13/h18-19H,5-9H2,1-4H3,(H,15,16,17)
• InChIKey: KEASQHUIBRCDIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(trimethylpyrimidin-4-yl)amino]methyl}hexane-1,4-diol
• IUPAC传统名: 4-{[(trimethylpyrimidin-4-yl)amino]methyl}hexane-1,4-diol
• 别名: 4-{[(2,5,6-trimethylpyrimidin-4-yl)amino]methyl}hexane-1,4-diol

理论计算性质

JChem

• Acid pKa: 14.39851
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.031205883
• LogD (pH = 7.4): 1.1996037
• Log P: 1.3118145
• 摩尔折射率: 78.4137 cm^3
• 极化性: 29.10515 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.36
• LOG S: -2.45
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7