{[2-(furan-2-yl)pyrimidin-5-yl]methyl}({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 545784
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1(ncc(c1)CN(Cc1cnc(nc1)c1occc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1cnc(nc1)c1ccco1)C
• InChI: InChI=1S/C21H21N5O2/c1-25(13-16-10-22-21(23-11-16)20-7-4-8-28-20)14-17-12-24-26(15-17)18-5-3-6-19(9-18)27-2/h3-12,15H,13-14H2,1-2H3
• InChIKey: ZPLBSOILCPKHLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-2-yl)pyrimidin-5-yl]methyl}({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: {[2-(furan-2-yl)pyrimidin-5-yl]methyl}({[1-(3-methoxyphenyl)pyrazol-4-yl]methyl})methylamine
• 别名: 1-[2-(2-furyl)-5-pyrimidinyl]-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5658938
• LogD (pH = 7.4): 2.8070865
• Log P: 2.9096987
• 摩尔折射率: 118.5045 cm^3
• 极化性: 41.93354 Å^3
• 极化表面积: 69.21 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: 6
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.85
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7