N-[2-(1H-imidazol-2-yl)ethyl]-6-methyl-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 742562
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(nc(cc(n1)C)NCCc1ncc[nH]1)N1CCOCC1
• Canonical SMILES: Cc1cc(NCCc2ncc[nH]2)nc(n1)N1CCOCC1
• InChI: InChI=1S/C14H20N6O/c1-11-10-13(15-3-2-12-16-4-5-17-12)19-14(18-11)20-6-8-21-9-7-20/h4-5,10H,2-3,6-9H2,1H3,(H,16,17)(H,15,18,19)
• InChIKey: BLIMLSLRYFBXLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-2-yl)ethyl]-6-methyl-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[2-(1H-imidazol-2-yl)ethyl]-6-methyl-2-(morpholin-4-yl)pyrimidin-4-amine
• 别名: N-[2-(1H-imidazol-2-yl)ethyl]-6-methyl-2-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.640509
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0210633
• LogD (pH = 7.4): 0.05187077
• Log P: 0.732853
• 摩尔折射率: 82.864 cm^3
• 极化性: 29.94775 Å^3
• 极化表面积: 78.96 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: 2
• Log P: 1.25
• LOG S: -2.38
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 5