3-cyclohexyl-N-methyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 641230
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(C(=O)N(Cc2nc3c(c(=O)[nH]2)scc3)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CN(C(=O)c1c[nH]nc1C1CCCCC1)Cc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C18H21N5O2S/c1-23(10-14-20-13-7-8-26-16(13)17(24)21-14)18(25)12-9-19-22-15(12)11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H,19,22)(H,20,21,24)
• InChIKey: JIADVGFZBUZXIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-methyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-methyl-N-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-methyl-N-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.964588
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.207632
• LogD (pH = 7.4): 2.1977594
• Log P: 2.2079456
• 摩尔折射率: 102.1316 cm^3
• 极化性: 36.898064 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.37
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4