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

• ChemBase编号: 360630
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1c(CN2CCCC2)cccc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccccc1CN1CCCC1
• InChI: InChI=1S/C18H23N3O/c1-2-7-15-12-17(22)20-18(19-15)16-9-4-3-8-14(16)13-21-10-5-6-11-21/h3-4,8-9,12H,2,5-7,10-11,13H2,1H3,(H,19,20,22)
• InChIKey: TVUFKRWVBJFSJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.766807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.37337843
• LogD (pH = 7.4): 1.1776391
• Log P: 2.29489
• 摩尔折射率: 91.048 cm^3
• 极化性: 34.17985 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.53
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5