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

• ChemBase编号: 597626
• 分子式: C26H32N6O4
• 平均质量: 492.57008
• 单一同位素质量: 492.24850353
• SMILES: n1(c(c(cn1)C(=O)NCCCN1CCOCC1)C1CC1)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCCCN1CCOCC1)OC
• InChI: InChI=1S/C26H32N6O4/c1-34-19-6-7-23(35-2)20(16-19)22-8-10-28-26(30-22)32-24(18-4-5-18)21(17-29-32)25(33)27-9-3-11-31-12-14-36-15-13-31/h6-8,10,16-18H,3-5,9,11-15H2,1-2H3,(H,27,33)
• InChIKey: XFQGUSWEKKASPR-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-[3-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-[3-(morpholin-4-yl)propyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-N-[3-(4-morpholinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.491229
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.6479768
• LogD (pH = 7.4): 1.963228
• Log P: 2.089824
• 摩尔折射率: 136.9978 cm^3
• 极化性: 52.888474 Å^3
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 1.89
• LOG S: -4.37
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 8