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

• ChemBase编号: 497875
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1ccc(CN2CCC(N3CCCC3)CC2)cc1
• Canonical SMILES: CCCc1nc([nH]c(=O)c1)c1ccc(cc1)CN1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C23H32N4O/c1-2-5-20-16-22(28)25-23(24-20)19-8-6-18(7-9-19)17-26-14-10-21(11-15-26)27-12-3-4-13-27/h6-9,16,21H,2-5,10-15,17H2,1H3,(H,24,25,28)
• InChIKey: TYFYRVUUOBNQGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.050584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9701046
• LogD (pH = 7.4): 0.09761252
• Log P: 1.8034818
• 摩尔折射率: 116.4991 cm^3
• 极化性: 44.192207 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.37
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6