6-methyl-2-({2-[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}amino)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 792709
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(c(n(c1)CCNc1[nH]c(=O)cc(n1)C)C1COCC1)c1ccccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCn1cnc(c1C1COCC1)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-14-11-17(26)24-20(23-14)21-8-9-25-13-22-18(15-5-3-2-4-6-15)19(25)16-7-10-27-12-16/h2-6,11,13,16H,7-10,12H2,1H3,(H2,21,23,24,26)
• InChIKey: AHVWUCLZTGSIKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({2-[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}amino)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-({2-[5-(oxolan-3-yl)-4-phenylimidazol-1-yl]ethyl}amino)-3H-pyrimidin-4-one
• 别名: 6-methyl-2-({2-[4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]ethyl}amino)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.101735
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0110983
• LogD (pH = 7.4): 1.475497
• Log P: 1.4957502
• 摩尔折射率: 104.4417 cm^3
• 极化性: 40.25054 Å^3
• 极化表面积: 80.54 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: 1.16
• LOG S: -2.86
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6