2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[2-(1H-imidazol-1-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 566592
• 分子式: C18H17Cl2N5O2
• 平均质量: 406.26588
• 单一同位素质量: 405.07593017
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCC(n1cncc1)C
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)NCC(n1cncc1)C
• InChI: InChI=1S/C18H17Cl2N5O2/c1-11(25-6-5-21-10-25)8-23-17(26)13-9-22-16(24-18(13)27)7-12-14(19)3-2-4-15(12)20/h2-6,9-11H,7-8H2,1H3,(H,23,26)(H,22,24,27)
• InChIKey: MNXHIWRNKNFUTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[2-(1H-imidazol-1-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[2-(imidazol-1-yl)propyl]pyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-[2-(1H-imidazol-1-yl)propyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.861784
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1100206
• LogD (pH = 7.4): 3.6828759
• Log P: 3.7544198
• 摩尔折射率: 104.307 cm^3
• 极化性: 39.11554 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.41
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6