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

• ChemBase编号: 674865
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: n1c(c2nc(sc2)C)cc(=O)[nH]c1c1ccc(CN2CC(CN)CCC2)cc1
• Canonical SMILES: NCC1CCCN(C1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1csc(n1)C
• InChI: InChI=1S/C21H25N5OS/c1-14-23-19(13-28-14)18-9-20(27)25-21(24-18)17-6-4-15(5-7-17)11-26-8-2-3-16(10-22)12-26/h4-7,9,13,16H,2-3,8,10-12,22H2,1H3,(H,24,25,27)
• InChIKey: ULNNQIBPUKKGJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(aminomethyl)piperidin-1-yl]methyl}phenyl)-6-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{[3-(aminomethyl)piperidin-1-yl]methyl}phenyl)-6-(2-methyl-1,3-thiazol-4-yl)-3H-pyrimidin-4-one
• 别名: 2-(4-{[3-(aminomethyl)piperidin-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: 9.064717
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.224841
• LogD (pH = 7.4): -1.7107556
• Log P: 0.6031809
• 摩尔折射率: 113.6241 cm^3
• 极化性: 43.05562 Å^3
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.55
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5