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

• ChemBase编号: 356372
• 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)NCCN(CC)CC)COC)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)NCCN(CC)CC
• InChI: InChI=1S/C21H28N6O2S/c1-5-26(6-2)10-9-22-20(28)16-13-24-27(17(16)14-29-4)21-23-12-15(3)19(25-21)18-8-7-11-30-18/h7-8,11-13H,5-6,9-10,14H2,1-4H3,(H,22,28)
• InChIKey: UHJFLIKFTYISAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.024741
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4810939
• LogD (pH = 7.4): 1.0922486
• Log P: 2.7403398
• 摩尔折射率: 120.6613 cm^3
• 极化性: 46.12422 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.4
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6