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

• ChemBase编号: 386800
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)CCNc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C20H25N5O2/c1-13-18(14(2)25(3)24-13)16-10-12-22-20(23-16)21-11-9-15-7-6-8-17(26-4)19(15)27-5/h6-8,10,12H,9,11H2,1-5H3,(H,21,22,23)
• InChIKey: DXWHBONDERSNHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.61
• LOG S: -4.11
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 118.5649 cm^3
• 极化性: 40.964924 Å^3
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.527618
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.687426
• LogD (pH = 7.4): 2.6909142
• Log P: 2.6909587