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

• ChemBase编号: 707567
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: n1c(c2nc(sc2)C)cc(=O)[nH]c1c1cc(CN2CCC(CC2)O)ccc1
• Canonical SMILES: OC1CCN(CC1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1csc(n1)C
• InChI: InChI=1S/C20H22N4O2S/c1-13-21-18(12-27-13)17-10-19(26)23-20(22-17)15-4-2-3-14(9-15)11-24-7-5-16(25)6-8-24/h2-4,9-10,12,16,25H,5-8,11H2,1H3,(H,22,23,26)
• InChIKey: ORBRNNPPHCGYEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(4-hydroxypiperidin-1-yl)methyl]phenyl}-6-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{3-[(4-hydroxypiperidin-1-yl)methyl]phenyl}-6-(2-methyl-1,3-thiazol-4-yl)-3H-pyrimidin-4-one
• 别名: 2-{3-[(4-hydroxypiperidin-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: 9.100174
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6308657
• LogD (pH = 7.4): 0.1333698
• Log P: 0.7549926
• 摩尔折射率: 107.2474 cm^3
• 极化性: 40.31834 Å^3
• 极化表面积: 77.82 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: 2
• Log P: 1.0
• LOG S: -2.84
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4