5-(1-cyclopentylpyrrolidin-2-yl)-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 473055
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c1(sc(C(=O)NCc2[nH]c(=O)cc(n2)C)cc1)C1N(C2CCCC2)CCC1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CNC(=O)c1ccc(s1)C1CCCN1C1CCCC1
• InChI: InChI=1S/C20H26N4O2S/c1-13-11-19(25)23-18(22-13)12-21-20(26)17-9-8-16(27-17)15-7-4-10-24(15)14-5-2-3-6-14/h8-9,11,14-15H,2-7,10,12H2,1H3,(H,21,26)(H,22,23,25)
• InChIKey: UGJBSAVONKZEOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclopentylpyrrolidin-2-yl)-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(1-cyclopentylpyrrolidin-2-yl)-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]thiophene-2-carboxamide
• 别名: 5-(1-cyclopentyl-2-pyrrolidinyl)-N-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)methyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 9.37776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.96229243
• LogD (pH = 7.4): 0.61448157
• Log P: 1.7308105
• 摩尔折射率: 107.4839 cm^3
• 极化性: 40.50986 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.36
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5