2-(6-aminopyridin-3-yl)-2-({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)acetic acid

• ChemBase编号: 533513
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(ncc(c1)CN(C(C(=O)O)c1cnc(N)cc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(c1ccc(nc1)N)C(=O)O)C
• InChI: InChI=1S/C19H21N5O3/c1-23(18(19(25)26)14-6-7-17(20)21-10-14)11-13-9-22-24(12-13)15-4-3-5-16(8-15)27-2/h3-10,12,18H,11H2,1-2H3,(H2,20,21)(H,25,26)
• InChIKey: ZXFXDWVWJPVYNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-aminopyridin-3-yl)-2-({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)acetic acid
• IUPAC传统名: (6-aminopyridin-3-yl)({[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)amino)acetic acid
• 别名: (6-aminopyridin-3-yl)[{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.076762
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0374951
• LogD (pH = 7.4): -0.9836689
• Log P: -0.9431822
• 摩尔折射率: 102.7251 cm^3
• 极化性: 39.158195 Å^3
• 极化表面积: 106.5 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: 1.86
• LOG S: -5.54
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 7