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

• ChemBase编号: 679757
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1([nH]c(=O)cc(n1)C)c1ccc(CN2C(c3nccs3)CCCC2)cc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCCCC1c1nccs1
• InChI: InChI=1S/C20H22N4OS/c1-14-12-18(25)23-19(22-14)16-7-5-15(6-8-16)13-24-10-3-2-4-17(24)20-21-9-11-26-20/h5-9,11-12,17H,2-4,10,13H2,1H3,(H,22,23,25)
• InChIKey: GOBMGRGNVJZZMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.080873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2227004
• LogD (pH = 7.4): 2.7518902
• Log P: 2.8999171
• 摩尔折射率: 105.4173 cm^3
• 极化性: 39.69813 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: 2.44
• LOG S: -3.95
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4