4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(6-methylpyridin-2-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 404177
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: n1(ncc(c1)c1nc(N(Cc2nc(ccc2)C)C)ncc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1ccnc(n1)N(Cc1cccc(n1)C)C
• InChI: InChI=1S/C22H22N6O/c1-16-7-6-8-18(25-16)15-27(2)22-23-12-11-19(26-22)17-13-24-28(14-17)20-9-4-5-10-21(20)29-3/h4-14H,15H2,1-3H3
• InChIKey: XQKSRYLAIPGFGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(6-methylpyridin-2-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-[1-(2-methoxyphenyl)pyrazol-4-yl]-N-methyl-N-[(6-methylpyridin-2-yl)methyl]pyrimidin-2-amine
• 别名: 4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(6-methylpyridin-2-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4309185
• LogD (pH = 7.4): 3.5162282
• Log P: 3.517431
• 摩尔折射率: 113.211 cm^3
• 极化性: 44.402363 Å^3
• 极化表面积: 68.96 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: 3.83
• LOG S: -3.99
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 6