2-[2-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-4-(pyrimidin-5-yl)phenoxy]acetic acid

• ChemBase编号: 574972
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(cn(nc1)C)CN(Cc1cc(c2cncnc2)ccc1OCC(=O)O)C
• Canonical SMILES: OC(=O)COc1ccc(cc1CN(Cc1cnn(c1)C)C)c1cncnc1
• InChI: InChI=1S/C19H21N5O3/c1-23(9-14-6-22-24(2)10-14)11-16-5-15(17-7-20-13-21-8-17)3-4-18(16)27-12-19(25)26/h3-8,10,13H,9,11-12H2,1-2H3,(H,25,26)
• InChIKey: MGMZRNWJOPAHBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-4-(pyrimidin-5-yl)phenoxy]acetic acid
• IUPAC传统名: 2-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)-4-(pyrimidin-5-yl)phenoxyacetic acid
• 别名: [2-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-4-pyrimidin-5-ylphenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.1841745
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6089761
• LogD (pH = 7.4): -1.8937198
• Log P: -1.6084595
• 摩尔折射率: 112.465 cm^3
• 极化性: 39.563114 Å^3
• 极化表面积: 93.37 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: 0.22
• LOG S: -5.45
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 8