4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 819985
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: n1(ncc(c1)c1nc(ncc1)NCc1ncc(nc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1ccnc(n1)NCc1cnc(cn1)C
• InChI: InChI=1S/C20H19N7O/c1-14-9-23-16(11-22-14)12-24-20-21-8-7-17(26-20)15-10-25-27(13-15)18-5-3-4-6-19(18)28-2/h3-11,13H,12H2,1-2H3,(H,21,24,26)
• InChIKey: IFWBGCBBEVEWOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-[1-(2-methoxyphenyl)pyrazol-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]pyrimidin-2-amine
• 别名: 4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-[(5-methyl-2-pyrazinyl)methyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.827427
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6624722
• LogD (pH = 7.4): 1.6644672
• Log P: 1.6644928
• 摩尔折射率: 106.8193 cm^3
• 极化性: 41.64589 Å^3
• 极化表面积: 90.64 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: 6
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.02
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 6