N4-[(5-methylpyrazin-2-yl)methyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine

• ChemBase编号: 335631
• 分子式: C14H19N7O
• 平均质量: 301.34696
• 单一同位素质量: 301.16510826
• SMILES: n1c(cc(nc1N)NCc1ncc(nc1)C)N1CCOCC1
• Canonical SMILES: Nc1nc(NCc2cnc(cn2)C)cc(n1)N1CCOCC1
• InChI: InChI=1S/C14H19N7O/c1-10-7-17-11(8-16-10)9-18-12-6-13(20-14(15)19-12)21-2-4-22-5-3-21/h6-8H,2-5,9H2,1H3,(H3,15,18,19,20)
• InChIKey: DEFGQHDJJAAVHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(5-methylpyrazin-2-yl)methyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-[(5-methylpyrazin-2-yl)methyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• 别名: N~4~-[(5-methylpyrazin-2-yl)methyl]-6-morpholin-4-ylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.011686
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.3801235
• LogD (pH = 7.4): -0.17086181
• Log P: -0.047197558
• 摩尔折射率: 86.0607 cm^3
• 极化性: 30.725607 Å^3
• 极化表面积: 102.08 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: 2
• Log P: 0.54
• LOG S: -1.86
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 4