5-(2-{[(4,6-dimethylpyrimidin-2-yl)methyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid

• ChemBase编号: 748546
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(cc(c2nc(ncc2)NCc2nc(cc(n2)C)C)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C20H21N5O3/c1-4-28-17-6-5-14(10-15(17)19(26)27)16-7-8-21-20(25-16)22-11-18-23-12(2)9-13(3)24-18/h5-10H,4,11H2,1-3H3,(H,26,27)(H,21,22,25)
• InChIKey: FHJVIIXDCUQGGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[(4,6-dimethylpyrimidin-2-yl)methyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid
• IUPAC传统名: 5-(2-{[(4,6-dimethylpyrimidin-2-yl)methyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid
• 别名: 5-(2-{[(4,6-dimethylpyrimidin-2-yl)methyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.3642738
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.7216615
• LogD (pH = 7.4): -0.75794625
• Log P: 1.82421
• 摩尔折射率: 106.0649 cm^3
• 极化性: 40.48421 Å^3
• 极化表面积: 110.12 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: 2.66
• LOG S: -4.24
• 极化表面积: 110.12 Å^2
• 可自由旋转的化学键: 7