5-(methoxymethyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 682242
• 分子式: C21H26N6O2S
• 平均质量: 426.53514
• 单一同位素质量: 426.1837951
• SMILES: n1(c(c(cn1)C(=O)NCCC1N(CCC1)C)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C21H26N6O2S/c1-26-11-3-5-15(26)7-9-22-20(28)16-13-24-27(18(16)14-29-2)21-23-10-8-17(25-21)19-6-4-12-30-19/h4,6,8,10,12-13,15H,3,5,7,9,11,14H2,1-2H3,(H,22,28)
• InChIKey: YDCRZRKRFJAGNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.041591
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2688835
• LogD (pH = 7.4): 0.19093698
• Log P: 2.0388267
• 摩尔折射率: 118.1995 cm^3
• 极化性: 45.477833 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: 2.1
• LOG S: -4.36
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7