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

• ChemBase编号: 834636
• 分子式: C23H30N6O2S
• 平均质量: 454.5883
• 单一同位素质量: 454.21509523
• SMILES: n1(c(c(cn1)C(=O)NCC(N1CCOCC1)(C)C)C(C)C)c1nc(c2sccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C(C)C)c1nccc(n1)c1cccs1)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C23H30N6O2S/c1-16(2)20-17(21(30)25-15-23(3,4)28-9-11-31-12-10-28)14-26-29(20)22-24-8-7-18(27-22)19-6-5-13-32-19/h5-8,13-14,16H,9-12,15H2,1-4H3,(H,25,30)
• InChIKey: HXVWLBSMGRHVAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.484438
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.289012
• LogD (pH = 7.4): 3.2371478
• Log P: 3.2832325
• 摩尔折射率: 126.9551 cm^3
• 极化性: 49.082726 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: 3.46
• LOG S: -4.81
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6