2-[(2,6-dichlorophenyl)methyl]-5-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)pyrimidin-4-ol

• ChemBase编号: 484248
• 分子式: C18H17Cl2N3O2
• 平均质量: 378.25248
• 单一同位素质量: 377.06978216
• SMILES: C(=O)(c1c(nc(nc1)Cc1c(Cl)cccc1Cl)O)N1C(C=CC1)CC
• Canonical SMILES: CCC1C=CCN1C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H17Cl2N3O2/c1-2-11-5-4-8-23(11)18(25)13-10-21-16(22-17(13)24)9-12-14(19)6-3-7-15(12)20/h3-7,10-11H,2,8-9H2,1H3,(H,21,22,24)
• InChIKey: BLUWTFPVKMMVKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-5-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-5-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)pyrimidin-4-ol
• 别名: 2-(2,6-dichlorobenzyl)-5-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.845906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0072026
• LogD (pH = 7.4): 5.007054
• Log P: 5.007205
• 摩尔折射率: 100.1368 cm^3
• 极化性: 37.219727 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.45
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4