1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[(6-methylpyridin-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 636916
• 分子式: C24H24N6O3
• 平均质量: 444.48576
• 单一同位素质量: 444.19098866
• SMILES: n1(c(c(cn1)C(=O)NCc1nc(ccc1)C)C)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: COc1ccc(c(c1)c1ccnc(n1)n1ncc(c1C)C(=O)NCc1cccc(n1)C)OC
• InChI: InChI=1S/C24H24N6O3/c1-15-6-5-7-17(28-15)13-26-23(31)20-14-27-30(16(20)2)24-25-11-10-21(29-24)19-12-18(32-3)8-9-22(19)33-4/h5-12,14H,13H2,1-4H3,(H,26,31)
• InChIKey: NIBRACWTWJDAAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[(6-methylpyridin-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[(6-methylpyridin-2-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-5-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.437763
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4392369
• LogD (pH = 7.4): 2.524389
• Log P: 2.5255935
• 摩尔折射率: 124.3704 cm^3
• 极化性: 47.847 Å^3
• 极化表面积: 104.05 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: 8
• 质子供体: 1
• Log P: 2.1
• LOG S: -5.92
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 5