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

• ChemBase编号: 327664
• 分子式: C14H19N7O
• 平均质量: 301.34696
• 单一同位素质量: 301.16510826
• SMILES: c1(cc(ncn1)N(Cc1cnc(nc1)N)C)N1CCOCC1
• Canonical SMILES: Nc1ncc(cn1)CN(c1ncnc(c1)N1CCOCC1)C
• InChI: InChI=1S/C14H19N7O/c1-20(9-11-7-16-14(15)17-8-11)12-6-13(19-10-18-12)21-2-4-22-5-3-21/h6-8,10H,2-5,9H2,1H3,(H2,15,16,17)
• InChIKey: QCVSPSACJZYUQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.580084
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.3965634
• LogD (pH = 7.4): 0.77957267
• Log P: 0.8870606
• 摩尔折射率: 87.2043 cm^3
• 极化性: 30.80173 Å^3
• 极化表面积: 93.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.79
• 极化表面积: 93.29 Å^2
• 可自由旋转的化学键: 4