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

• ChemBase编号: 765510
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: [nH]1c(nc(c(c1=O)F)C)c1ccc(CN(Cc2ncccc2)C(CC)C)cc1
• Canonical SMILES: CCC(N(Cc1ccccn1)Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)F)C
• InChI: InChI=1S/C22H25FN4O/c1-4-15(2)27(14-19-7-5-6-12-24-19)13-17-8-10-18(11-9-17)21-25-16(3)20(23)22(28)26-21/h5-12,15H,4,13-14H2,1-3H3,(H,25,26,28)
• InChIKey: STMGBSVZRHEQBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.2383533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2262386
• LogD (pH = 7.4): 2.7039917
• Log P: 2.7812917
• 摩尔折射率: 110.2098 cm^3
• 极化性: 41.44068 Å^3
• 极化表面积: 57.59 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: 3.0
• LOG S: -3.24
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7