{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine

• ChemBase编号: 540763
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c1(c2c(c[nH]n2)CN(Cc2ncncc2)C)oc2c(c1)cccc2
• Canonical SMILES: CN(Cc1c[nH]nc1c1cc2c(o1)cccc2)Cc1ccncn1
• InChI: InChI=1S/C18H17N5O/c1-23(11-15-6-7-19-12-20-15)10-14-9-21-22-18(14)17-8-13-4-2-3-5-16(13)24-17/h2-9,12H,10-11H2,1H3,(H,21,22)
• InChIKey: ZTNQMSISUGQEPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine
• IUPAC传统名: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine
• 别名: 1-[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]-N-methyl-N-(4-pyrimidinylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 12.621147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95115834
• LogD (pH = 7.4): 2.1274934
• Log P: 2.2134614
• 摩尔折射率: 92.5256 cm^3
• 极化性: 37.374794 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.65
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5