2-[(2,6-dichlorophenyl)methyl]-5-(2-methylpyrrolidine-1-carbonyl)pyrimidin-4-ol

• ChemBase编号: 557142
• 分子式: C17H17Cl2N3O2
• 平均质量: 366.24178
• 单一同位素质量: 365.06978216
• SMILES: C(=O)(c1c(nc(nc1)Cc1c(Cl)cccc1Cl)O)N1C(CCC1)C
• Canonical SMILES: CC1CCCN1C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H17Cl2N3O2/c1-10-4-3-7-22(10)17(24)12-9-20-15(21-16(12)23)8-11-13(18)5-2-6-14(11)19/h2,5-6,9-10H,3-4,7-8H2,1H3,(H,20,21,23)
• InChIKey: CJILNVNHZVOPPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-5-(2-methylpyrrolidine-1-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-5-(2-methylpyrrolidine-1-carbonyl)pyrimidin-4-ol
• 别名: 2-(2,6-dichlorobenzyl)-5-[(2-methylpyrrolidin-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.853491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5205526
• LogD (pH = 7.4): 4.5204067
• Log P: 4.520555
• 摩尔折射率: 94.8042 cm^3
• 极化性: 35.63784 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.07
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3