2-(4-{[(2-methoxyethyl)(1,3-thiazol-2-ylmethyl)amino]methyl}phenyl)-5,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 618502
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1ccc(CN(Cc2nccs2)CCOC)cc1
• Canonical SMILES: COCCN(Cc1nccs1)Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C20H24N4O2S/c1-14-15(2)22-19(23-20(14)25)17-6-4-16(5-7-17)12-24(9-10-26-3)13-18-21-8-11-27-18/h4-8,11H,9-10,12-13H2,1-3H3,(H,22,23,25)
• InChIKey: BNDBRBKHGISOKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.028649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2643789
• LogD (pH = 7.4): 2.2345152
• Log P: 2.2935672
• 摩尔折射率: 108.9306 cm^3
• 极化性: 41.124615 Å^3
• 极化表面积: 66.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.5
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8