4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-5-methanesulfonyl-2-methylpyrimidine

• ChemBase编号: 408874
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: Cc1ncc(c(n1)N1CCN(CC1)C1Cc2c(C1)cccc2)S(=O)(=O)C
• InChI: InChI=1S/C19H24N4O2S/c1-14-20-13-18(26(2,24)25)19(21-14)23-9-7-22(8-10-23)17-11-15-5-3-4-6-16(15)12-17/h3-6,13,17H,7-12H2,1-2H3
• InChIKey: LHTRQGVHVWJIJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-5-methanesulfonyl-2-methylpyrimidine
• IUPAC传统名: 4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-5-methanesulfonyl-2-methylpyrimidine
• 别名: 4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-methyl-5-(methylsulfonyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 19.544703
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5528957
• LogD (pH = 7.4): 2.1438472
• Log P: 2.160211
• 摩尔折射率: 104.4899 cm^3
• 极化性: 39.82841 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.24
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3