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

• ChemBase编号: 433296
• 分子式: C20H21N5O2S
• 平均质量: 395.47804
• 单一同位素质量: 395.14159594
• SMILES: n1c(c2nc(sc2)C)cc(=O)[nH]c1c1cc(CN2CC(=O)N(CC2)C)ccc1
• Canonical SMILES: O=C1CN(CCN1C)Cc1cccc(c1)c1nc(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)15-5-3-4-14(8-15)10-25-7-6-24(2)19(27)11-25/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,22,23,26)
• InChIKey: YLXWIVXHJNOMRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methyl-1,3-thiazol-4-yl)-2-{3-[(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-{3-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl}-3H-pyrimidin-4-one
• 别名: 2-{3-[(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: 9.0294695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.026180282
• LogD (pH = 7.4): 0.6702354
• Log P: 0.6989675
• 摩尔折射率: 109.2543 cm^3
• 极化性: 40.92068 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: 2.17
• LOG S: -3.94
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4