5-fluoro-6-methyl-2-[4-({methyl[3-(oxolan-2-yl)propyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 643581
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: [nH]1c(nc(c(c1=O)F)C)c1ccc(CN(CCCC2OCCC2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)F)CCCC1CCCO1
• InChI: InChI=1S/C20H26FN3O2/c1-14-18(21)20(25)23-19(22-14)16-9-7-15(8-10-16)13-24(2)11-3-5-17-6-4-12-26-17/h7-10,17H,3-6,11-13H2,1-2H3,(H,22,23,25)
• InChIKey: NJSLYEITMDRHPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-6-methyl-2-[4-({methyl[3-(oxolan-2-yl)propyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-fluoro-6-methyl-2-[4-({methyl[3-(oxolan-2-yl)propyl]amino}methyl)phenyl]-3H-pyrimidin-4-one
• 别名: 5-fluoro-6-methyl-2-[4-({methyl[3-(tetrahydrofuran-2-yl)propyl]amino}methyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.2418914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21378206
• LogD (pH = 7.4): 1.1933194
• Log P: 1.3658644
• 摩尔折射率: 102.3496 cm^3
• 极化性: 38.24815 Å^3
• 极化表面积: 53.93 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: 2.24
• LOG S: -3.73
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7