1-[2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 382903
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNCc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H20FN5O/c1-12-9-13(2)24(18(25)22-12)8-7-20-10-15-11-21-23-17(15)14-3-5-16(19)6-4-14/h3-6,9,11,20H,7-8,10H2,1-2H3,(H,21,23)
• InChIKey: GCBGNPAVWWUMJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-[2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-4,6-dimethylpyrimidin-2-one
• 别名: 1-[2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.503597
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.126666
• LogD (pH = 7.4): 0.3946857
• Log P: 1.8754487
• 摩尔折射率: 96.2761 cm^3
• 极化性: 36.793583 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: 1.83
• LOG S: -3.25
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6