2-(morpholin-4-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 832600
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(ncc(C(=O)NCCNc2cnccc2)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)NCCNc1cccnc1
• InChI: InChI=1S/C16H20N6O2/c23-15(19-5-4-18-14-2-1-3-17-12-14)13-10-20-16(21-11-13)22-6-8-24-9-7-22/h1-3,10-12,18H,4-9H2,(H,19,23)
• InChIKey: VPYJBQORWYQMRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(morpholin-4-yl)-N-[2-(pyridin-3-ylamino)ethyl]pyrimidine-5-carboxamide
• 别名: 2-morpholin-4-yl-N-[2-(pyridin-3-ylamino)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.681425
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.5273046
• LogD (pH = 7.4): -0.2561746
• Log P: -0.25079218
• 摩尔折射率: 92.2724 cm^3
• 极化性: 33.40896 Å^3
• 极化表面积: 92.27 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: 2
• Log P: -0.88
• LOG S: -2.15
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 6