2-ethoxy-5-{2-[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]pyrimidin-4-yl}benzoic acid

• ChemBase编号: 643946
• 分子式: C20H24N6O3
• 平均质量: 396.44296
• 单一同位素质量: 396.19098866
• SMILES: c1(n(cnn1)C(C)C)CN(c1nc(c2cc(C(=O)O)c(cc2)OCC)ccn1)C
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C20H24N6O3/c1-5-29-17-7-6-14(10-15(17)19(27)28)16-8-9-21-20(23-16)25(4)11-18-24-22-12-26(18)13(2)3/h6-10,12-13H,5,11H2,1-4H3,(H,27,28)
• InChIKey: VZFJSSKEFOCFFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-{2-[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]pyrimidin-4-yl}benzoic acid
• IUPAC传统名: 2-ethoxy-5-(2-{[(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)amino}pyrimidin-4-yl)benzoic acid
• 别名: 2-ethoxy-5-{2-[[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]pyrimidin-4-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.32387
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.5420499
• LogD (pH = 7.4): -0.8996388
• Log P: 1.6980748
• 摩尔折射率: 111.5038 cm^3
• 极化性: 41.973957 Å^3
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.7
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 8