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

• ChemBase编号: 598972
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(c(ncn1CCNc1[nH]c(=O)cc(n1)C)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C19H19N7O/c1-13-11-15(27)25-19(24-13)22-9-10-26-12-23-16(14-5-3-2-4-6-14)17(26)18-20-7-8-21-18/h2-8,11-12H,9-10H2,1H3,(H,20,21)(H2,22,24,25,27)
• InChIKey: MXWWDMSOAORJBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.101133
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0575784
• LogD (pH = 7.4): 1.4445832
• Log P: 1.4605232
• 摩尔折射率: 113.3808 cm^3
• 极化性: 40.087498 Å^3
• 极化表面积: 99.99 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: 3
• Log P: 1.42
• LOG S: -3.05
• 极化表面积: 104.28 Å^2
• 可自由旋转的化学键: 6