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

• ChemBase编号: 346497
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(nc(cc(n1)CC)NCCc1ncccc1)N1CCOCC1
• Canonical SMILES: CCc1cc(NCCc2ccccn2)nc(n1)N1CCOCC1
• InChI: InChI=1S/C17H23N5O/c1-2-14-13-16(19-8-6-15-5-3-4-7-18-15)21-17(20-14)22-9-11-23-12-10-22/h3-5,7,13H,2,6,8-12H2,1H3,(H,19,20,21)
• InChIKey: VLAPHURJSTZNJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-(morpholin-4-yl)-N-[2-(pyridin-2-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-2-(morpholin-4-yl)-N-[2-(pyridin-2-yl)ethyl]pyrimidin-4-amine
• 别名: 6-ethyl-2-morpholin-4-yl-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.40298045
• LogD (pH = 7.4): 1.963961
• Log P: 2.3424919
• 摩尔折射率: 92.53 cm^3
• 极化性: 34.051403 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.48
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6