4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]pyrimidine-5-carboxylic acid

• ChemBase编号: 819040
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(c(C(=O)O)cncn1)N1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: OC(=O)c1cncnc1N1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H20N4O2/c23-18(24)16-11-19-12-20-17(16)22-7-5-21(6-8-22)15-9-13-3-1-2-4-14(13)10-15/h1-4,11-12,15H,5-10H2,(H,23,24)
• InChIKey: GXFHGOGCIFCCIH-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]pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]pyrimidine-5-carboxylic acid
• 别名: 4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.246824
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.45313004
• LogD (pH = 7.4): -0.3886536
• Log P: -0.35578933
• 摩尔折射率: 93.1181 cm^3
• 极化性: 34.40997 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 2.35
• LOG S: -3.88
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3