5-{2-[4-(dimethylamino)piperidin-1-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid

• ChemBase编号: 732911
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nc(c2cc(C(=O)O)c(cc2)OCC)ccn1)N1CCC(CC1)N(C)C
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCC(CC1)N(C)C
• InChI: InChI=1S/C20H26N4O3/c1-4-27-18-6-5-14(13-16(18)19(25)26)17-7-10-21-20(22-17)24-11-8-15(9-12-24)23(2)3/h5-7,10,13,15H,4,8-9,11-12H2,1-3H3,(H,25,26)
• InChIKey: PWPJLMWBBKSWCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3258815
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.008654184
• LogD (pH = 7.4): 0.020770546
• Log P: 0.021416463
• 摩尔折射率: 105.7802 cm^3
• 极化性: 40.996513 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.64
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6