N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 494839
• 分子式: C13H16N4O3S
• 平均质量: 308.35614
• 单一同位素质量: 308.09431139
• SMILES: S1(=O)(=O)CC(NC(=O)c2cnc(nc2)N2CCCC2)C=C1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCCC1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C13H16N4O3S/c18-12(16-11-3-6-21(19,20)9-11)10-7-14-13(15-8-10)17-4-1-2-5-17/h3,6-8,11H,1-2,4-5,9H2,(H,16,18)
• InChIKey: FXTFVMMCHOLQOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.792009
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5871292
• LogD (pH = 7.4): -0.5870733
• Log P: -0.58707243
• 摩尔折射率: 79.0741 cm^3
• 极化性: 29.824566 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.67
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 3