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

• ChemBase编号: 565955
• 分子式: C23H30N6O3S
• 平均质量: 470.5877
• 单一同位素质量: 470.21000985
• SMILES: n1(c(c(cn1)C(=O)NCC(N1CCOCC1)(C)C)COC)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C23H30N6O3S/c1-16-12-24-22(27-20(16)19-6-5-11-33-19)29-18(14-31-4)17(13-26-29)21(30)25-15-23(2,3)28-7-9-32-10-8-28/h5-6,11-13H,7-10,14-15H2,1-4H3,(H,25,30)
• InChIKey: YISFIHBBSHIOLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.017088
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5555111
• LogD (pH = 7.4): 2.4640512
• Log P: 2.5053751
• 摩尔折射率: 129.2956 cm^3
• 极化性: 49.783535 Å^3
• 极化表面积: 94.4 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: 8
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.19
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7