4-hydroxy-N-[(3S)-2-oxoazepan-3-yl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 355557
• 分子式: C15H16N4O3S
• 平均质量: 332.37754
• 单一同位素质量: 332.09431139
• SMILES: n1c(c(C(=O)N[C@@H]2C(=O)NCCCC2)cnc1c1sccc1)O
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1cnc(nc1O)c1cccs1
• InChI: InChI=1S/C15H16N4O3S/c20-13(18-10-4-1-2-6-16-15(10)22)9-8-17-12(19-14(9)21)11-5-3-7-23-11/h3,5,7-8,10H,1-2,4,6H2,(H,16,22)(H,18,20)(H,17,19,21)/t10-/m0/s1
• InChIKey: FSMDMVHFZBATPH-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(3S)-2-oxoazepan-3-yl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(3S)-2-oxoazepan-3-yl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(3S)-2-oxoazepan-3-yl]-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.667175
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.985752
• LogD (pH = 7.4): 1.9855273
• Log P: 1.9857551
• 摩尔折射率: 95.9836 cm^3
• 极化性: 32.545906 Å^3
• 极化表面积: 104.21 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: 3
• Log P: -0.07
• LOG S: -2.87
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 3