[(4-fluorophenyl)methyl](pyridin-4-ylmethyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 450733
• 分子式: C22H20FN5
• 平均质量: 373.4261032
• 单一同位素质量: 373.17027389
• SMILES: n1(c(CN(Cc2ccc(F)cc2)Cc2ccncc2)ccc1)c1ncccn1
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1cccn1c1ncccn1)Cc1ccncc1
• InChI: InChI=1S/C22H20FN5/c23-20-6-4-18(5-7-20)15-27(16-19-8-12-24-13-9-19)17-21-3-1-14-28(21)22-25-10-2-11-26-22/h1-14H,15-17H2
• InChIKey: QMGQWKZUWVTPGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl](pyridin-4-ylmethyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: [(4-fluorophenyl)methyl](pyridin-4-ylmethyl){[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: (4-fluorobenzyl)(pyridin-4-ylmethyl)[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9327879
• LogD (pH = 7.4): 3.5710933
• Log P: 3.9254138
• 摩尔折射率: 118.1256 cm^3
• 极化性: 40.837154 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.04
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7