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

• ChemBase编号: 380056
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(=O)n(c(cc(n1)C)C)CCn1c(c(nc1)c1ccccc1)c1cnccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCn1cnc(c1c1cccnc1)c1ccccc1
• InChI: InChI=1S/C22H21N5O/c1-16-13-17(2)27(22(28)25-16)12-11-26-15-24-20(18-7-4-3-5-8-18)21(26)19-9-6-10-23-14-19/h3-10,13-15H,11-12H2,1-2H3
• InChIKey: GKIOSRRRMCJWSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1195786
• LogD (pH = 7.4): 2.321624
• Log P: 2.324974
• 摩尔折射率: 109.8326 cm^3
• 极化性: 43.90023 Å^3
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.56
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 5