6-propyl-2-(2-{[2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 755824
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1c(CN2C(Cc3cnccc3)CCC2)cccc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccccc1CN1CCCC1Cc1cccnc1
• InChI: InChI=1S/C24H28N4O/c1-2-7-20-15-23(29)27-24(26-20)22-11-4-3-9-19(22)17-28-13-6-10-21(28)14-18-8-5-12-25-16-18/h3-5,8-9,11-12,15-16,21H,2,6-7,10,13-14,17H2,1H3,(H,26,27,29)
• InChIKey: PFGMBGIUEDWDNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.932815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31310228
• LogD (pH = 7.4): 1.6028621
• Log P: 2.8539555
• 摩尔折射率: 117.9289 cm^3
• 极化性: 44.64704 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.4
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7