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

• ChemBase编号: 678224
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1([nH]c(=O)cc(n1)COc1ccccc1)c1ccc(CN2CCCC2)cc1
• Canonical SMILES: O=c1cc(COc2ccccc2)nc([nH]1)c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C22H23N3O2/c26-21-14-19(16-27-20-6-2-1-3-7-20)23-22(24-21)18-10-8-17(9-11-18)15-25-12-4-5-13-25/h1-3,6-11,14H,4-5,12-13,15-16H2,(H,23,24,26)
• InChIKey: OAWHDEVSUUGERY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.831822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10675488
• LogD (pH = 7.4): 1.3758925
• Log P: 2.5452218
• 摩尔折射率: 107.7266 cm^3
• 极化性: 40.766647 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: 2.96
• LOG S: -4.37
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6