2-[2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1H-pyrrol-1-yl]pyrimidine

• ChemBase编号: 847743
• 分子式: C22H24N4OS
• 平均质量: 392.51716
• 单一同位素质量: 392.16708241
• SMILES: n1(c(CN2CC(C(=O)c3ccc(SC)cc3)CCC2)ccc1)c1ncccn1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C22H24N4OS/c1-28-20-9-7-17(8-10-20)21(27)18-5-2-13-25(15-18)16-19-6-3-14-26(19)22-23-11-4-12-24-22/h3-4,6-12,14,18H,2,5,13,15-16H2,1H3
• InChIKey: YIRQQYUUJGADEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1H-pyrrol-1-yl]pyrimidine
• IUPAC传统名: 2-[2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)pyrrol-1-yl]pyrimidine
• 别名: [4-(methylthio)phenyl](1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.494837
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9479405
• LogD (pH = 7.4): 3.6628933
• Log P: 4.1629124
• 摩尔折射率: 125.6448 cm^3
• 极化性: 44.079044 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.21
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5