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

• ChemBase编号: 791431
• 分子式: C25H32N6O4
• 平均质量: 480.55938
• 单一同位素质量: 480.24850353
• SMILES: n1(c(c(cn1)C(=O)NCC(N1CCOCC1)(C)C)C)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C)C(=O)NCC(N1CCOCC1)(C)C)OC
• InChI: InChI=1S/C25H32N6O4/c1-17-20(23(32)27-16-25(2,3)30-10-12-35-13-11-30)15-28-31(17)24-26-9-8-21(29-24)19-14-18(33-4)6-7-22(19)34-5/h6-9,14-15H,10-13,16H2,1-5H3,(H,27,32)
• InChIKey: HXCBGEVXCYTHNE-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-methyl-2-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[2-methyl-2-(morpholin-4-yl)propyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-5-methyl-N-[2-methyl-2-(4-morpholinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.565886
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.3009148
• LogD (pH = 7.4): 2.2562435
• Log P: 2.3032465
• 摩尔折射率: 133.996 cm^3
• 极化性: 51.775314 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: 2.24
• LOG S: -3.84
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 6