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

• ChemBase编号: 840635
• 分子式: C20H20F2N4OS
• 平均质量: 402.4608064
• 单一同位素质量: 402.13258872
• SMILES: n1c(c2nc(sc2)C)cc(=O)[nH]c1c1ccc(CN2CC(F)(F)CCC2)cc1
• Canonical SMILES: Cc1scc(n1)c1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCCC(C1)(F)F
• InChI: InChI=1S/C20H20F2N4OS/c1-13-23-17(11-28-13)16-9-18(27)25-19(24-16)15-5-3-14(4-6-15)10-26-8-2-7-20(21,22)12-26/h3-6,9,11H,2,7-8,10,12H2,1H3,(H,24,25,27)
• InChIKey: ZWBZKNZIOZWXDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl}-6-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl}-6-(2-methyl-1,3-thiazol-4-yl)-3H-pyrimidin-4-one
• 别名: 2-{4-[(3,3-difluoropiperidin-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: 8.530871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1974375
• LogD (pH = 7.4): 2.593254
• Log P: 2.6298382
• 摩尔折射率: 105.8425 cm^3
• 极化性: 39.159977 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: 3.38
• LOG S: -5.02
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4