2-[3-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino}methyl)phenyl]-5-fluoro-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 522296
• 分子式: C21H26FN5O
• 平均质量: 383.4624432
• 单一同位素质量: 383.2121387
• SMILES: [nH]1c(nc(c(c1=O)F)C)c1cc(CN(CCCn2nc(cc2C)C)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1nc(C)c(c(=O)[nH]1)F)CCCn1nc(cc1C)C
• InChI: InChI=1S/C21H26FN5O/c1-14-11-15(2)27(25-14)10-6-9-26(4)13-17-7-5-8-18(12-17)20-23-16(3)19(22)21(28)24-20/h5,7-8,11-12H,6,9-10,13H2,1-4H3,(H,23,24,28)
• InChIKey: ZGUQKJLRABOATJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino}methyl)phenyl]-5-fluoro-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[3-({[3-(3,5-dimethylpyrazol-1-yl)propyl](methyl)amino}methyl)phenyl]-5-fluoro-6-methyl-3H-pyrimidin-4-one
• 别名: 2-(3-{[[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino]methyl}phenyl)-5-fluoro-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.239863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5575656
• LogD (pH = 7.4): 0.86471605
• Log P: 1.0416329
• 摩尔折射率: 122.1839 cm^3
• 极化性: 40.763515 Å^3
• 极化表面积: 62.52 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: 2.54
• LOG S: -4.17
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7