N-[(6-hydroxypyrimidin-4-yl)methyl]-2,5,7-trimethylquinoline-4-carboxamide

• ChemBase编号: 619594
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(c2c(nc(c1)C)cc(cc2C)C)C(=O)NCc1cc(ncn1)O
• Canonical SMILES: Oc1ncnc(c1)CNC(=O)c1cc(C)nc2c1c(C)cc(c2)C
• InChI: InChI=1S/C18H18N4O2/c1-10-4-11(2)17-14(6-12(3)22-15(17)5-10)18(24)19-8-13-7-16(23)21-9-20-13/h4-7,9H,8H2,1-3H3,(H,19,24)(H,20,21,23)
• InChIKey: LQUYCVMHXBGCJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxypyrimidin-4-yl)methyl]-2,5,7-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(6-hydroxypyrimidin-4-yl)methyl]-2,5,7-trimethylquinoline-4-carboxamide
• 别名: N-[(6-hydroxypyrimidin-4-yl)methyl]-2,5,7-trimethylquinoline-4-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 3.12
• LOG S: -4.22
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5

JChem

• LogD (pH = 5.5): 2.507532
• LogD (pH = 7.4): 2.536353
• Log P: 2.5367568
• 摩尔折射率: 91.6774 cm^3
• 极化性: 35.31578 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.682915
• 质子受体: 5
• 质子供体: 2