4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-[2-(pyridin-2-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 446149
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1(ncc(c1)c1nc(ncc1)NCCc1ncccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1ccnc(n1)NCCc1ccccn1
• InChI: InChI=1S/C21H20N6O/c1-28-20-8-3-2-7-19(20)27-15-16(14-25-27)18-10-13-24-21(26-18)23-12-9-17-6-4-5-11-22-17/h2-8,10-11,13-15H,9,12H2,1H3,(H,23,24,26)
• InChIKey: MYGOQJNMGVOFBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-[2-(pyridin-2-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-[1-(2-methoxyphenyl)pyrazol-4-yl]-N-[2-(pyridin-2-yl)ethyl]pyrimidin-2-amine
• 别名: 4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-(2-pyridin-2-ylethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.465484
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7382503
• LogD (pH = 7.4): 2.9834862
• Log P: 2.9878078
• 摩尔折射率: 109.0841 cm^3
• 极化性: 42.55978 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.57
• LOG S: -3.66
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7