4-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-(pyrazin-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 351514
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c1(cn(nc1)c1cc(OC)ccc1)c1nc(N(Cc2nccnc2)C)ncc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)c1ccnc(n1)N(Cc1cnccn1)C
• InChI: InChI=1S/C20H19N7O/c1-26(14-16-12-21-8-9-22-16)20-23-7-6-19(25-20)15-11-24-27(13-15)17-4-3-5-18(10-17)28-2/h3-13H,14H2,1-2H3
• InChIKey: IXVGWLPFGIACIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-(pyrazin-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-methyl-N-(pyrazin-2-ylmethyl)pyrimidin-2-amine
• 别名: 4-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-(pyrazin-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.1669827
• LogD (pH = 7.4): 2.1683707
• Log P: 2.1683884
• 摩尔折射率: 106.4626 cm^3
• 极化性: 41.71922 Å^3
• 极化表面积: 81.85 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: 0
• Log P: 2.37
• LOG S: -3.95
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 6