1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[3-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 731271
• 分子式: C24H30N6O4
• 平均质量: 466.5328
• 单一同位素质量: 466.23285347
• SMILES: n1(c(c(cn1)C(=O)NCCCN1CCOCC1)C)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C)C(=O)NCCCN1CCOCC1)OC
• InChI: InChI=1S/C24H30N6O4/c1-17-20(23(31)25-8-4-10-29-11-13-34-14-12-29)16-27-30(17)24-26-9-7-21(28-24)19-15-18(32-2)5-6-22(19)33-3/h5-7,9,15-16H,4,8,10-14H2,1-3H3,(H,25,31)
• InChIKey: IYEKKVNNVUHZPZ-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-[3-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[3-(morpholin-4-yl)propyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-5-methyl-N-[3-(4-morpholinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.590432
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.21991563
• LogD (pH = 7.4): 1.5383196
• Log P: 1.6660546
• 摩尔折射率: 129.8044 cm^3
• 极化性: 49.936104 Å^3
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.67
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 7