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

• ChemBase编号: 834567
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(cc(c2nc(N(Cc3n[nH]c(c3)C)C)ncc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C19H21N5O3/c1-4-27-17-6-5-13(10-15(17)18(25)26)16-7-8-20-19(21-16)24(3)11-14-9-12(2)22-23-14/h5-10H,4,11H2,1-3H3,(H,22,23)(H,25,26)
• InChIKey: ROUIJYTWYJBEBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3337073
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1358191
• LogD (pH = 7.4): -0.30566427
• Log P: 2.2855887
• 摩尔折射率: 103.2566 cm^3
• 极化性: 39.158665 Å^3
• 极化表面积: 104.23 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: 3.2
• LOG S: -4.61
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 7