4-({[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]amino}methyl)phenol

• ChemBase编号: 576085
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: n1c(c(c(nc1N)C)CC=C)NCc1ccc(cc1)O
• Canonical SMILES: C=CCc1c(NCc2ccc(cc2)O)nc(nc1C)N
• InChI: InChI=1S/C15H18N4O/c1-3-4-13-10(2)18-15(16)19-14(13)17-9-11-5-7-12(20)8-6-11/h3,5-8,20H,1,4,9H2,2H3,(H3,16,17,18,19)
• InChIKey: UKTSPTMOCUBVLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]amino}methyl)phenol
• IUPAC传统名: 4-({[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]amino}methyl)phenol
• 别名: 4-{[(5-allyl-2-amino-6-methylpyrimidin-4-yl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.501006
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7983019
• LogD (pH = 7.4): 1.9866008
• Log P: 2.4612753
• 摩尔折射率: 83.3483 cm^3
• 极化性: 29.893486 Å^3
• 极化表面积: 84.06 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: 3
• Log P: 2.93
• LOG S: -2.62
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 5