2-(4-{[4-(aminomethyl)piperidin-1-yl]methyl}phenyl)-5-methyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 714576
• 分子式: C19H23F3N4O
• 平均质量: 380.4073296
• 单一同位素质量: 380.18239604
• SMILES: c1(nc([nH]c(=O)c1C)c1ccc(CN2CCC(CC2)CN)cc1)C(F)(F)F
• Canonical SMILES: NCC1CCN(CC1)Cc1ccc(cc1)c1nc(c(c(=O)[nH]1)C)C(F)(F)F
• InChI: InChI=1S/C19H23F3N4O/c1-12-16(19(20,21)22)24-17(25-18(12)27)15-4-2-14(3-5-15)11-26-8-6-13(10-23)7-9-26/h2-5,13H,6-11,23H2,1H3,(H,24,25,27)
• InChIKey: JHZNNFXFJBFXIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(aminomethyl)piperidin-1-yl]methyl}phenyl)-5-methyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{[4-(aminomethyl)piperidin-1-yl]methyl}phenyl)-5-methyl-6-(trifluoromethyl)-3H-pyrimidin-4-one
• 别名: 2-(4-{[4-(aminomethyl)piperidin-1-yl]methyl}phenyl)-5-methyl-6-(trifluoromethyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.074674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.016902
• LogD (pH = 7.4): -1.2866591
• Log P: 1.2081623
• 摩尔折射率: 99.6404 cm^3
• 极化性: 36.733456 Å^3
• 极化表面积: 70.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.67
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4