6-[({[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)methyl]pyrimidin-4-ol

• ChemBase编号: 676439
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: n1c(cc(nc1)CNCc1cc(c(cc1)OCC=C)CC=C)O
• Canonical SMILES: C=CCc1cc(CNCc2ncnc(c2)O)ccc1OCC=C
• InChI: InChI=1S/C18H21N3O2/c1-3-5-15-9-14(6-7-17(15)23-8-4-2)11-19-12-16-10-18(22)21-13-20-16/h3-4,6-7,9-10,13,19H,1-2,5,8,11-12H2,(H,20,21,22)
• InChIKey: WRPDJJHHVBSFKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)methyl]pyrimidin-4-ol
• IUPAC传统名: 6-[({[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)methyl]pyrimidin-4-ol
• 别名: 6-({[3-allyl-4-(allyloxy)benzyl]amino}methyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.684865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7899514
• LogD (pH = 7.4): 3.2053888
• Log P: 3.377071
• 摩尔折射率: 92.2683 cm^3
• 极化性: 35.186146 Å^3
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.6
• LOG S: -2.68
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 9