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

• ChemBase编号: 846741
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CNc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C19H23N5O2/c1-12-18(13(2)24(3)23-12)15-8-9-20-19(22-15)21-11-14-6-7-16(25-4)17(10-14)26-5/h6-10H,11H2,1-5H3,(H,20,21,22)
• InChIKey: RIRVZVAWOKZAQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-(3,4-dimethoxybenzyl)-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.518083
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3990011
• LogD (pH = 7.4): 2.4022558
• Log P: 2.4022975
• 摩尔折射率: 113.8099 cm^3
• 极化性: 39.19565 Å^3
• 极化表面积: 74.09 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: 1
• Log P: 1.96
• LOG S: -3.45
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 6