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

• ChemBase编号: 439452
• 分子式: C21H28N6O2S
• 平均质量: 428.55102
• 单一同位素质量: 428.19944517
• SMILES: n1(c(c(cn1)C(=O)NCC(CN(C)C)(C)C)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NCC(CN(C)C)(C)C
• InChI: InChI=1S/C21H28N6O2S/c1-21(2,14-26(3)4)13-23-19(28)15-11-24-27(17(15)12-29-5)20-22-9-8-16(25-20)18-7-6-10-30-18/h6-11H,12-14H2,1-5H3,(H,23,28)
• InChIKey: OYSDEAUQAHZVQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.034375
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.78602123
• LogD (pH = 7.4): 0.63155293
• Log P: 2.5449374
• 摩尔折射率: 119.7476 cm^3
• 极化性: 46.202785 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.97
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7