2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]phenyl}-5-methyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 857574
• 分子式: C19H20F3N3O
• 平均质量: 363.3768096
• 单一同位素质量: 363.15584694
• SMILES: c1(nc([nH]c(=O)c1C)c1ccc(CN2[C@@H]3C[C@@H](C2)CC3)cc1)C(F)(F)F
• Canonical SMILES: Cc1c(=O)[nH]c(nc1C(F)(F)F)c1ccc(cc1)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H20F3N3O/c1-11-16(19(20,21)22)23-17(24-18(11)26)14-5-2-12(3-6-14)9-25-10-13-4-7-15(25)8-13/h2-3,5-6,13,15H,4,7-10H2,1H3,(H,23,24,26)/t13-,15-/m0/s1
• InChIKey: ZFFWVYRHCWFPFD-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]phenyl}-5-methyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]phenyl}-5-methyl-6-(trifluoromethyl)-3H-pyrimidin-4-one
• 别名: 2-{4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylmethyl]phenyl}-5-methyl-6-(trifluoromethyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.186173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.007951757
• LogD (pH = 7.4): 1.4236324
• Log P: 2.2361407
• 摩尔折射率: 93.9928 cm^3
• 极化性: 34.49649 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.5
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3