6-(2-methyl-1,3-thiazol-4-yl)-2-{2-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 843361
• 分子式: C20H21N5O2S
• 平均质量: 395.47804
• 单一同位素质量: 395.14159594
• SMILES: c1(nc(c2nc(sc2)C)cc(=O)[nH]1)c1c(CN2CC(=O)N(CC2)C)cccc1
• Canonical SMILES: O=C1CN(CCN1C)Cc1ccccc1c1nc(cc(=O)[nH]1)c1csc(n1)C
• InChI: InChI=1S/C20H21N5O2S/c1-13-21-17(12-28-13)16-9-18(26)23-20(22-16)15-6-4-3-5-14(15)10-25-8-7-24(2)19(27)11-25/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,22,23,26)
• InChIKey: DPBAHQUSTJQAKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methyl-1,3-thiazol-4-yl)-2-{2-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(2-methyl-1,3-thiazol-4-yl)-2-{2-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl}-3H-pyrimidin-4-one
• 别名: 2-{2-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl}-6-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.017456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13509975
• LogD (pH = 7.4): 0.65902245
• Log P: 0.6989675
• 摩尔折射率: 109.2543 cm^3
• 极化性: 40.920998 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.68
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4