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

• ChemBase编号: 599171
• 分子式: C23H28N6O4
• 平均质量: 452.50622
• 单一同位素质量: 452.21720341
• SMILES: n1(c(c(cn1)C(=O)NCCN1CCOCC1)C)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C)C(=O)NCCN1CCOCC1)OC
• InChI: InChI=1S/C23H28N6O4/c1-16-19(22(30)24-8-9-28-10-12-33-13-11-28)15-26-29(16)23-25-7-6-20(27-23)18-14-17(31-2)4-5-21(18)32-3/h4-7,14-15H,8-13H2,1-3H3,(H,24,30)
• InChIKey: GUDUYGMXOKJIGD-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-[2-(morpholin-4-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[2-(morpholin-4-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-5-methyl-N-[2-(4-morpholinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.573476
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.059786
• LogD (pH = 7.4): 1.5925304
• Log P: 1.6060948
• 摩尔折射率: 124.939 cm^3
• 极化性: 48.0974 Å^3
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.28
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 6