2-methyl-6-[2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]pyrimidin-4-ol

• ChemBase编号: 756046
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(c(nn(c1)CC=C)C)CNCCc1nc(nc(c1)O)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCCc1cc(O)nc(n1)C)C
• InChI: InChI=1S/C15H21N5O/c1-4-7-20-10-13(11(2)19-20)9-16-6-5-14-8-15(21)18-12(3)17-14/h4,8,10,16H,1,5-7,9H2,2-3H3,(H,17,18,21)
• InChIKey: JAXLHAGGVQDOGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[2-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)ethyl]pyrimidin-4-ol
• 别名: 6-(2-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}ethyl)-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.707215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3262911
• LogD (pH = 7.4): 0.23042837
• Log P: 1.7757065
• 摩尔折射率: 94.3365 cm^3
• 极化性: 31.325975 Å^3
• 极化表面积: 75.86 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: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -1.47
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 7