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

• ChemBase编号: 732484
• 分子式: C25H30N6O4
• 平均质量: 478.5435
• 单一同位素质量: 478.23285347
• SMILES: n1(c(c(cn1)C(=O)NCCN1CCOCC1)C1CC1)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCCN1CCOCC1)OC
• InChI: InChI=1S/C25H30N6O4/c1-33-18-5-6-22(34-2)19(15-18)21-7-8-27-25(29-21)31-23(17-3-4-17)20(16-28-31)24(32)26-9-10-30-11-13-35-14-12-30/h5-8,15-17H,3-4,9-14H2,1-2H3,(H,26,32)
• InChIKey: ARPVTHFQSCSFKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-[2-(morpholin-4-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-N-[2-(4-morpholinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.474264
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.4910727
• LogD (pH = 7.4): 2.0166202
• Log P: 2.0298643
• 摩尔折射率: 132.1324 cm^3
• 极化性: 51.04946 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: 1.68
• LOG S: -3.98
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 7