6-(4-chlorophenyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 401173
• 分子式: C21H20ClN3O
• 平均质量: 365.856
• 单一同位素质量: 365.12948996
• SMILES: n1c([nH]c(=O)cc1c1ccc(cc1)Cl)c1ccc(CN2CCCC2)cc1
• Canonical SMILES: Clc1ccc(cc1)c1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C21H20ClN3O/c22-18-9-7-16(8-10-18)19-13-20(26)24-21(23-19)17-5-3-15(4-6-17)14-25-11-1-2-12-25/h3-10,13H,1-2,11-12,14H2,(H,23,24,26)
• InChIKey: SDAZFXSOEPRAIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-chlorophenyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(4-chlorophenyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-(4-chlorophenyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.656718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31473324
• LogD (pH = 7.4): 1.8038133
• Log P: 2.8645434
• 摩尔折射率: 106.5918 cm^3
• 极化性: 40.16828 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.37
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4