3-[(1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidin-4-yl)methyl]benzoic acid

• ChemBase编号: 514838
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(ncc(CN2CCC(Cc3cc(C(=O)O)ccc3)CC2)cn1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H26N4O2/c1-2-21-20-22-12-17(13-23-20)14-24-8-6-15(7-9-24)10-16-4-3-5-18(11-16)19(25)26/h3-5,11-13,15H,2,6-10,14H2,1H3,(H,25,26)(H,21,22,23)
• InChIKey: LMBUIQSDEVSVDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidin-4-yl)methyl]benzoic acid
• IUPAC传统名: 3-[(1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidin-4-yl)methyl]benzoic acid
• 别名: 3-[(1-{[2-(ethylamino)-5-pyrimidinyl]methyl}-4-piperidinyl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9709685
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.14830074
• LogD (pH = 7.4): 0.1039541
• Log P: 0.15384814
• 摩尔折射率: 104.7962 cm^3
• 极化性: 38.886574 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7