2-(3-{[propyl(pyridin-2-ylmethyl)amino]methyl}phenyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 843957
• 分子式: C21H21F3N4O
• 平均质量: 402.4128496
• 单一同位素质量: 402.16674597
• SMILES: n1c(cc(=O)[nH]c1c1cc(CN(Cc2ncccc2)CCC)ccc1)C(F)(F)F
• Canonical SMILES: CCCN(Cc1ccccn1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)C(F)(F)F
• InChI: InChI=1S/C21H21F3N4O/c1-2-10-28(14-17-8-3-4-9-25-17)13-15-6-5-7-16(11-15)20-26-18(21(22,23)24)12-19(29)27-20/h3-9,11-12H,2,10,13-14H2,1H3,(H,26,27,29)
• InChIKey: MSMGNELBURYYIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[propyl(pyridin-2-ylmethyl)amino]methyl}phenyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(3-{[propyl(pyridin-2-ylmethyl)amino]methyl}phenyl)-6-(trifluoromethyl)-3H-pyrimidin-4-one
• 别名: 2-(3-{[propyl(pyridin-2-ylmethyl)amino]methyl}phenyl)-6-(trifluoromethyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.347914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.443432
• LogD (pH = 7.4): 3.0780551
• Log P: 3.2391627
• 摩尔折射率: 106.2896 cm^3
• 极化性: 39.08148 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.39
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7