5-(2-{[(dimethyl-1,3-thiazol-5-yl)methyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid

• ChemBase编号: 613719
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: c1(cc(c2nc(ncc2)NCc2sc(nc2C)C)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCc1sc(nc1C)C
• InChI: InChI=1S/C19H20N4O3S/c1-4-26-16-6-5-13(9-14(16)18(24)25)15-7-8-20-19(23-15)21-10-17-11(2)22-12(3)27-17/h5-9H,4,10H2,1-3H3,(H,24,25)(H,20,21,23)
• InChIKey: ZAAKBMMIJLFBQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[(dimethyl-1,3-thiazol-5-yl)methyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid
• IUPAC传统名: 5-(2-{[(dimethyl-1,3-thiazol-5-yl)methyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid
• 别名: 5-(2-{[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.5132773
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.9639166
• LogD (pH = 7.4): -0.47751114
• Log P: 2.007357
• 摩尔折射率: 104.7316 cm^3
• 极化性: 40.05079 Å^3
• 极化表面积: 97.23 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: 2
• Log P: 2.99
• LOG S: -4.56
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 7