2-[(2,6-dichlorophenyl)methyl]-N-[3-(dimethylamino)butyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 560633
• 分子式: C18H22Cl2N4O2
• 平均质量: 397.29888
• 单一同位素质量: 396.11198132
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCCC(N(C)C)C
• Canonical SMILES: CN(C(CCNC(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl)C)C
• InChI: InChI=1S/C18H22Cl2N4O2/c1-11(24(2)3)7-8-21-17(25)13-10-22-16(23-18(13)26)9-12-14(19)5-4-6-15(12)20/h4-6,10-11H,7-9H2,1-3H3,(H,21,25)(H,22,23,26)
• InChIKey: JMGFIEDGVSXGBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-N-[3-(dimethylamino)butyl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-N-[3-(dimethylamino)butyl]-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-N-[3-(dimethylamino)butyl]-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.884927
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47911766
• LogD (pH = 7.4): 1.8223588
• Log P: 3.7937598
• 摩尔折射率: 105.251 cm^3
• 极化性: 39.71236 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.46
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7