2-ethoxy-5-{2-[methyl(oxan-2-ylmethyl)amino]pyrimidin-4-yl}benzoic acid

• ChemBase编号: 513959
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(cc(c2nc(N(CC3OCCCC3)C)ncc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N(CC1CCCCO1)C
• InChI: InChI=1S/C20H25N3O4/c1-3-26-18-8-7-14(12-16(18)19(24)25)17-9-10-21-20(22-17)23(2)13-15-6-4-5-11-27-15/h7-10,12,15H,3-6,11,13H2,1-2H3,(H,24,25)
• InChIKey: XUSWPNIADDAVBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-{2-[methyl(oxan-2-ylmethyl)amino]pyrimidin-4-yl}benzoic acid
• IUPAC传统名: 2-ethoxy-5-{2-[methyl(oxan-2-ylmethyl)amino]pyrimidin-4-yl}benzoic acid
• 别名: 2-ethoxy-5-{2-[methyl(tetrahydro-2H-pyran-2-ylmethyl)amino]pyrimidin-4-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3293085
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6898723
• LogD (pH = 7.4): 0.24823877
• Log P: 2.8305202
• 摩尔折射率: 103.1848 cm^3
• 极化性: 40.16535 Å^3
• 极化表面积: 84.78 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: 3.44
• LOG S: -4.85
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 7