N-[3-(1H-imidazol-1-yl)propyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 551664
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c1(ncc(C(=O)NCCCn2cncc2)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)NCCCn1cncc1
• InChI: InChI=1S/C15H20N6O2/c22-14(17-2-1-4-20-5-3-16-12-20)13-10-18-15(19-11-13)21-6-8-23-9-7-21/h3,5,10-12H,1-2,4,6-9H2,(H,17,22)
• InChIKey: JWJSZDNFYRCBLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-2-morpholin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.698355
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8736196
• LogD (pH = 7.4): -0.4093983
• Log P: -0.3407321
• 摩尔折射率: 86.9524 cm^3
• 极化性: 31.837648 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.65
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6