N-[2-(1H-imidazol-4-yl)ethyl]-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 831856
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c1(ncc(C(=O)NCCc2nc[nH]c2)cn1)N1CCCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCCC1)NCCc1nc[nH]c1
• InChI: InChI=1S/C14H18N6O/c21-13(16-4-3-12-9-15-10-19-12)11-7-17-14(18-8-11)20-5-1-2-6-20/h7-10H,1-6H2,(H,15,19)(H,16,21)
• InChIKey: RIHISYGJVBSVJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.004602
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5479887
• LogD (pH = 7.4): 0.18913952
• Log P: 0.24116689
• 摩尔折射率: 80.3576 cm^3
• 极化性: 29.278158 Å^3
• 极化表面积: 86.8 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: 0.33
• LOG S: -2.88
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5