6-(4-fluorophenyl)-2-(3-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 724770
• 分子式: C22H20FN5O
• 平均质量: 389.4255032
• 单一同位素质量: 389.16518851
• SMILES: n1c([nH]c(=O)cc1c1ccc(cc1)F)c1cc(CN(Cc2[nH]ncc2)C)ccc1
• Canonical SMILES: CN(Cc1ccn[nH]1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1ccc(cc1)F
• InChI: InChI=1S/C22H20FN5O/c1-28(14-19-9-10-24-27-19)13-15-3-2-4-17(11-15)22-25-20(12-21(29)26-22)16-5-7-18(23)8-6-16/h2-12H,13-14H2,1H3,(H,24,27)(H,25,26,29)
• InChIKey: ZYYYBRKJIOQYDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-2-(3-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(4-fluorophenyl)-2-(3-{[methyl(2H-pyrazol-3-ylmethyl)amino]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-(4-fluorophenyl)-2-(3-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}phenyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.805275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8858487
• LogD (pH = 7.4): 2.4109297
• Log P: 2.5416088
• 摩尔折射率: 112.6399 cm^3
• 极化性: 41.402004 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.4
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 6