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

• ChemBase编号: 650088
• 分子式: C22H26N6O2S
• 平均质量: 438.54584
• 单一同位素质量: 438.1837951
• SMILES: n1(c(c(cn1)C(=O)NCCN1CCOCC1)C1CC1)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C)NCCN1CCOCC1
• InChI: InChI=1S/C22H26N6O2S/c1-15-13-24-22(26-19(15)18-3-2-12-31-18)28-20(16-4-5-16)17(14-25-28)21(29)23-6-7-27-8-10-30-11-9-27/h2-3,12-14,16H,4-11H2,1H3,(H,23,29)
• InChIKey: HMCBUQAHLABNKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.474263
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0969849
• LogD (pH = 7.4): 2.6225321
• Log P: 2.6357763
• 摩尔折射率: 121.1371 cm^3
• 极化性: 46.440502 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.77
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7