N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-methylpyrimidin-2-amine

• ChemBase编号: 544468
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(nn(c1)C)C)c1nc(N(Cc2cc(c(cc2)OC)OC)C)ncc1
• Canonical SMILES: COc1cc(ccc1OC)CN(c1nccc(n1)c1cn(nc1C)C)C
• InChI: InChI=1S/C19H23N5O2/c1-13-15(12-24(3)22-13)16-8-9-20-19(21-16)23(2)11-14-6-7-17(25-4)18(10-14)26-5/h6-10,12H,11H2,1-5H3
• InChIKey: GDNILBPEJDTZHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-methylpyrimidin-2-amine
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)-N-methylpyrimidin-2-amine
• 别名: N-(3,4-dimethoxybenzyl)-4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-methylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8363101
• LogD (pH = 7.4): 2.8379805
• Log P: 2.8380017
• 摩尔折射率: 112.895 cm^3
• 极化性: 39.275455 Å^3
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.83
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 6