N-[3-(morpholin-4-yl)propyl]-5-(propan-2-yl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 664531
• 分子式: C22H28N6O2S
• 平均质量: 440.56172
• 单一同位素质量: 440.19944517
• SMILES: n1(c(c(cn1)C(=O)NCCCN1CCOCC1)C(C)C)c1nc(c2sccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C(C)C)c1nccc(n1)c1cccs1)NCCCN1CCOCC1
• InChI: InChI=1S/C22H28N6O2S/c1-16(2)20-17(21(29)23-7-4-9-27-10-12-30-13-11-27)15-25-28(20)22-24-8-6-18(26-22)19-5-3-14-31-19/h3,5-6,8,14-16H,4,7,9-13H2,1-2H3,(H,23,29)
• InChIKey: OMWHRHXWSLQYBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(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-[3-(morpholin-4-yl)propyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-isopropyl-N-[3-(4-morpholinyl)propyl]-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.508997
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2033856
• LogD (pH = 7.4): 2.5192308
• Log P: 2.6460404
• 摩尔折射率: 122.7635 cm^3
• 极化性: 47.24321 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.63
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7