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

• ChemBase编号: 580543
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: c1(ncc(C(=O)NCCc2nc[nH]c2)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)NCCc1nc[nH]c1
• InChI: InChI=1S/C14H18N6O2/c21-13(16-2-1-12-9-15-10-19-12)11-7-17-14(18-8-11)20-3-5-22-6-4-20/h7-10H,1-6H2,(H,15,19)(H,16,21)
• InChIKey: QNQUIAOIGODFFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.002966
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1722808
• LogD (pH = 7.4): -0.43515834
• Log P: -0.38313103
• 摩尔折射率: 81.8911 cm^3
• 极化性: 30.007172 Å^3
• 极化表面积: 96.03 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: 5
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.15
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 5