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

• ChemBase编号: 523192
• 分子式: C21H20F2N4O
• 平均质量: 382.4065064
• 单一同位素质量: 382.16051772
• SMILES: n1c([nH]c(=O)cc1C(F)F)c1ccc(CN(C2CC2)Cc2ccncc2)cc1
• Canonical SMILES: FC(c1cc(=O)[nH]c(n1)c1ccc(cc1)CN(C1CC1)Cc1ccncc1)F
• InChI: InChI=1S/C21H20F2N4O/c22-20(23)18-11-19(28)26-21(25-18)16-3-1-14(2-4-16)12-27(17-5-6-17)13-15-7-9-24-10-8-15/h1-4,7-11,17,20H,5-6,12-13H2,(H,25,26,28)
• InChIKey: DXAYDUJUJSEORY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.673732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0073513803
• LogD (pH = 7.4): 1.7542118
• Log P: 2.1140814
• 摩尔折射率: 103.8607 cm^3
• 极化性: 38.59198 Å^3
• 极化表面积: 57.59 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: 1.46
• LOG S: -1.94
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6