6-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 425911
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(ncc(s1)CN1CCC(c2cc(=O)[nH]cn2)CC1)c1ccccc1
• Canonical SMILES: O=c1[nH]cnc(c1)C1CCN(CC1)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C19H20N4OS/c24-18-10-17(21-13-22-18)14-6-8-23(9-7-14)12-16-11-20-19(25-16)15-4-2-1-3-5-15/h1-5,10-11,13-14H,6-9,12H2,(H,21,22,24)
• InChIKey: JCKAVGSGQQIVEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.507913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.72294796
• LogD (pH = 7.4): 0.973518
• Log P: 2.0149558
• 摩尔折射率: 110.9055 cm^3
• 极化性: 38.555138 Å^3
• 极化表面积: 57.59 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.13
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4