N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 825799
• 分子式: C20H26N6OS
• 平均质量: 398.52504
• 单一同位素质量: 398.18888048
• SMILES: n1(c(c(cn1)C(=O)NCC(CN(C)C)(C)C)C)c1nc(c2sccc2)ccn1
• Canonical SMILES: CN(CC(CNC(=O)c1cnn(c1C)c1nccc(n1)c1cccs1)(C)C)C
• InChI: InChI=1S/C20H26N6OS/c1-14-15(18(27)22-12-20(2,3)13-25(4)5)11-23-26(14)19-21-9-8-16(24-19)17-7-6-10-28-17/h6-11H,12-13H2,1-5H3,(H,22,27)
• InChIKey: MBSKHCCMAGMXHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): -0.38224626
• LogD (pH = 7.4): 1.0353343
• Log P: 2.9487207
• 摩尔折射率: 113.4527 cm^3
• 极化性: 43.590797 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.58309
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 3.21
• LOG S: -4.5
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1