4-ethoxy-N-[(5-methylpyrazin-2-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 777281
• 分子式: C12H15N5O
• 平均质量: 245.2804
• 单一同位素质量: 245.12766013
• SMILES: n1c(nccc1OCC)NCc1ncc(nc1)C
• Canonical SMILES: CCOc1ccnc(n1)NCc1cnc(cn1)C
• InChI: InChI=1S/C12H15N5O/c1-3-18-11-4-5-13-12(17-11)16-8-10-7-14-9(2)6-15-10/h4-7H,3,8H2,1-2H3,(H,13,16,17)
• InChIKey: PPYPDBAJBSBDMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethoxy-N-[(5-methylpyrazin-2-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-ethoxy-N-[(5-methylpyrazin-2-yl)methyl]pyrimidin-2-amine
• 别名: 4-ethoxy-N-[(5-methylpyrazin-2-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.655904
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.43422747
• LogD (pH = 7.4): 0.49601188
• Log P: 0.49686414
• 摩尔折射率: 68.7555 cm^3
• 极化性: 25.462482 Å^3
• 极化表面积: 72.82 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: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.25
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 5