5-ethyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 499844
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(ncc(cn1)CC)NCC(N1CCOCC1)c1ccncc1
• Canonical SMILES: CCc1cnc(nc1)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C17H23N5O/c1-2-14-11-19-17(20-12-14)21-13-16(15-3-5-18-6-4-15)22-7-9-23-10-8-22/h3-6,11-12,16H,2,7-10,13H2,1H3,(H,19,20,21)
• InChIKey: PEYVWTLLTKVMTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrimidin-2-amine
• 别名: 5-ethyl-N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.529366
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.871724
• LogD (pH = 7.4): 1.5072668
• Log P: 1.5260015
• 摩尔折射率: 91.7238 cm^3
• 极化性: 34.514057 Å^3
• 极化表面积: 63.17 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: 1.07
• LOG S: -0.09
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6