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

• ChemBase编号: 724980
• 分子式: C20H26N6O2S
• 平均质量: 414.52444
• 单一同位素质量: 414.1837951
• SMILES: n1(c(c(cn1)C(=O)NCCN(CC)CC)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NCCN(CC)CC
• InChI: InChI=1S/C20H26N6O2S/c1-4-25(5-2)11-10-21-19(27)15-13-23-26(17(15)14-28-3)20-22-9-8-16(24-20)18-7-6-12-29-18/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,21,27)
• InChIKey: DKSRHKUJDIFMPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.024742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9945153
• LogD (pH = 7.4): 0.57882714
• Log P: 2.2269185
• 摩尔折射率: 115.6201 cm^3
• 极化性: 44.363373 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: 2.47
• LOG S: -4.03
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6