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

• ChemBase编号: 549111
• 分子式: C21H28N6O2S
• 平均质量: 428.55102
• 单一同位素质量: 428.19944517
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)COC)C(=O)N(CCN(CC)CC)C
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)N(CCN(CC)CC)C
• InChI: InChI=1S/C21H28N6O2S/c1-5-26(6-2)12-11-25(3)20(28)16-14-23-27(18(16)15-29-4)21-22-10-9-17(24-21)19-8-7-13-30-19/h7-10,13-14H,5-6,11-12,15H2,1-4H3
• InChIKey: RVCHGWOGMJZDBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.75684184
• LogD (pH = 7.4): 0.8304171
• Log P: 2.4505944
• 摩尔折射率: 120.5168 cm^3
• 极化性: 46.202667 Å^3
• 极化表面积: 76.38 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: 0
• Log P: 2.62
• LOG S: -3.07
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6