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

• ChemBase编号: 837129
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1c([nH]c(=O)cc1C(Oc1ccccc1)C)c1cc(CN2CCCC2)ccc1
• Canonical SMILES: CC(c1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCCC1)Oc1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-17(28-20-10-3-2-4-11-20)21-15-22(27)25-23(24-21)19-9-7-8-18(14-19)16-26-12-5-6-13-26/h2-4,7-11,14-15,17H,5-6,12-13,16H2,1H3,(H,24,25,27)
• InChIKey: PTYUNBOAZNDEQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.295713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4441705
• LogD (pH = 7.4): 2.0687141
• Log P: 3.1111708
• 摩尔折射率: 112.1454 cm^3
• 极化性: 42.610588 Å^3
• 极化表面积: 53.93 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: 3.27
• LOG S: -4.73
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6