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

• ChemBase编号: 402465
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1(ncc(c1)c1nc(N(Cc2ncccc2)C)ncc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1ccnc(n1)N(Cc1ccccn1)C
• InChI: InChI=1S/C21H20N6O/c1-26(15-17-7-5-6-11-22-17)21-23-12-10-18(25-21)16-13-24-27(14-16)19-8-3-4-9-20(19)28-2/h3-14H,15H2,1-2H3
• InChIKey: BLNCUZLHGAATAT-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-(pyridin-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 4-[1-(2-methoxyphenyl)pyrazol-4-yl]-N-methyl-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
• 别名: 4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-(2-pyridinylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3669696
• LogD (pH = 7.4): 3.3858156
• Log P: 3.386061
• 摩尔折射率: 108.6195 cm^3
• 极化性: 42.63542 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: 3.33
• LOG S: -3.46
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 6