1-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 335756
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: N1(C(=O)CSc2ncccn2)CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1Cc2c(C1)cccc2)CSc1ncccn1
• InChI: InChI=1S/C19H22N4OS/c24-18(14-25-19-20-6-3-7-21-19)23-10-8-22(9-11-23)17-12-15-4-1-2-5-16(15)13-17/h1-7,17H,8-14H2
• InChIKey: RQMIWFRWNLHJOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethanone
• 别名: 2-({2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-oxoethyl}thio)pyrimidine

理论计算性质

JChem

• Acid pKa: 18.707663
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.40188795
• LogD (pH = 7.4): 1.9032238
• Log P: 2.123707
• 摩尔折射率: 101.6725 cm^3
• 极化性: 38.90637 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.82
• LOG S: -4.19
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4