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

• ChemBase编号: 395660
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1(c2nccs2)c(CN2CC(c3nc([nH]c(=O)c3)C)CCC2)ccc1
• Canonical SMILES: O=c1cc(nc([nH]1)C)C1CCCN(C1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C18H21N5OS/c1-13-20-16(10-17(24)21-13)14-4-2-7-22(11-14)12-15-5-3-8-23(15)18-19-6-9-25-18/h3,5-6,8-10,14H,2,4,7,11-12H2,1H3,(H,20,21,24)
• InChIKey: DPTQAHFSSOALHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.351676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0615273
• LogD (pH = 7.4): 0.68515086
• Log P: 1.5426244
• 摩尔折射率: 109.5147 cm^3
• 极化性: 37.444595 Å^3
• 极化表面积: 62.52 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: 1.34
• LOG S: -2.94
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4