5-{2-[4-(cyclopropylmethyl)piperazin-1-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid

• ChemBase编号: 565801
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(nc(c2cc(C(=O)O)c(cc2)OCC)ccn1)N1CCN(CC2CC2)CC1
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C21H26N4O3/c1-2-28-19-6-5-16(13-17(19)20(26)27)18-7-8-22-21(23-18)25-11-9-24(10-12-25)14-15-3-4-15/h5-8,13,15H,2-4,9-12,14H2,1H3,(H,26,27)
• InChIKey: YWIHFJQJESBRAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(cyclopropylmethyl)piperazin-1-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid
• IUPAC传统名: 5-{2-[4-(cyclopropylmethyl)piperazin-1-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid
• 别名: 5-{2-[4-(cyclopropylmethyl)piperazin-1-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.6392627
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6237632
• LogD (pH = 7.4): 0.5703921
• Log P: 0.62543696
• 摩尔折射率: 108.3212 cm^3
• 极化性: 42.10949 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.66
• LOG S: -5.11
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7