2-[3-(azepan-1-ylmethyl)phenyl]-5-methyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 535497
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: c1(nc([nH]c(=O)c1C)c1cc(CN2CCCCCC2)ccc1)C(F)(F)F
• Canonical SMILES: Cc1c(=O)[nH]c(nc1C(F)(F)F)c1cccc(c1)CN1CCCCCC1
• InChI: InChI=1S/C19H22F3N3O/c1-13-16(19(20,21)22)23-17(24-18(13)26)15-8-6-7-14(11-15)12-25-9-4-2-3-5-10-25/h6-8,11H,2-5,9-10,12H2,1H3,(H,23,24,26)
• InChIKey: AYPMIVNHRXCBGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(azepan-1-ylmethyl)phenyl]-5-methyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[3-(azepan-1-ylmethyl)phenyl]-5-methyl-6-(trifluoromethyl)-3H-pyrimidin-4-one
• 别名: 2-[3-(1-azepanylmethyl)phenyl]-5-methyl-6-(trifluoromethyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.126068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.54314715
• LogD (pH = 7.4): 2.043171
• Log P: 2.795566
• 摩尔折射率: 96.1836 cm^3
• 极化性: 35.20463 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: 3.91
• LOG S: -5.21
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3