5-{2-[(1,4-dioxan-2-ylmethyl)amino]pyrimidin-4-yl}-2-ethoxybenzoic acid

• ChemBase编号: 574920
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(cc(c2nc(ncc2)NCC2OCCOC2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCC1COCCO1
• InChI: InChI=1S/C18H21N3O5/c1-2-25-16-4-3-12(9-14(16)17(22)23)15-5-6-19-18(21-15)20-10-13-11-24-7-8-26-13/h3-6,9,13H,2,7-8,10-11H2,1H3,(H,22,23)(H,19,20,21)
• InChIKey: CUVOMYLUURCURJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(1,4-dioxan-2-ylmethyl)amino]pyrimidin-4-yl}-2-ethoxybenzoic acid
• IUPAC传统名: 5-{2-[(1,4-dioxan-2-ylmethyl)amino]pyrimidin-4-yl}-2-ethoxybenzoic acid
• 别名: 5-{2-[(1,4-dioxan-2-ylmethyl)amino]pyrimidin-4-yl}-2-ethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.3775036
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.011956431
• LogD (pH = 7.4): -1.4536192
• Log P: 1.0649414
• 摩尔折射率: 95.8825 cm^3
• 极化性: 37.199192 Å^3
• 极化表面积: 102.8 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: 7
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.16
• 极化表面积: 102.8 Å^2
• 可自由旋转的化学键: 7