N-[(5-ethylpyridin-2-yl)methyl]-6-methyl-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 688577
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(nc(cc(n1)C)NCc1ncc(cc1)CC)N1CCOCC1
• Canonical SMILES: CCc1ccc(nc1)CNc1cc(C)nc(n1)N1CCOCC1
• InChI: InChI=1S/C17H23N5O/c1-3-14-4-5-15(18-11-14)12-19-16-10-13(2)20-17(21-16)22-6-8-23-9-7-22/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,19,20,21)
• InChIKey: YXAHNBHYRYCNMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-6-methyl-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-6-methyl-2-(morpholin-4-yl)pyrimidin-4-amine
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-6-methyl-2-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.282307
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6112599
• LogD (pH = 7.4): 1.9160136
• Log P: 2.3629334
• 摩尔折射率: 92.8459 cm^3
• 极化性: 34.048443 Å^3
• 极化表面积: 63.17 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.35
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5