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

• ChemBase编号: 476591
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: [nH]1c(nc(c(c1=O)F)C)c1cc(CN(C(C2CC2)c2ncccc2)C)ccc1
• Canonical SMILES: CN(C(c1ccccn1)C1CC1)Cc1cccc(c1)c1nc(C)c(c(=O)[nH]1)F
• InChI: InChI=1S/C22H23FN4O/c1-14-19(23)22(28)26-21(25-14)17-7-5-6-15(12-17)13-27(2)20(16-9-10-16)18-8-3-4-11-24-18/h3-8,11-12,16,20H,9-10,13H2,1-2H3,(H,25,26,28)
• InChIKey: YWOLGCDHNFIXRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.201271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0488906
• LogD (pH = 7.4): 2.4968135
• Log P: 2.5286515
• 摩尔折射率: 108.2057 cm^3
• 极化性: 40.713474 Å^3
• 极化表面积: 57.59 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: 2.39
• LOG S: -2.7
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6