N2-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-N4-methylpyrimidine-2,4-diamine

• ChemBase编号: 823801
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: n1c(nccc1NC)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNc1nccc(n1)NC
• InChI: InChI=1S/C15H18N4O3/c1-16-14-3-4-17-15(19-14)18-9-10-7-12-13(8-11(10)20-2)22-6-5-21-12/h3-4,7-8H,5-6,9H2,1-2H3,(H2,16,17,18,19)
• InChIKey: KRTZXDGIFFFPFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-N4-methylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-N4-methylpyrimidine-2,4-diamine
• 别名: N~2~-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-N~4~-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.723029
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.063534476
• LogD (pH = 7.4): 1.1394787
• Log P: 1.3484696
• 摩尔折射率: 85.4026 cm^3
• 极化性: 30.945545 Å^3
• 极化表面积: 77.53 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: 2
• Log P: 2.67
• LOG S: -3.69
• 极化表面积: 77.53 Å^2
• 可自由旋转的化学键: 5