1,3-dimethyl-5-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 718152
• 分子式: C17H18F3N5O
• 平均质量: 365.3529296
• 单一同位素质量: 365.14634488
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNc1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: Cn1c(=O)n(c2c1cc(CNc1nccc(n1)CCC(F)(F)F)cc2)C
• InChI: InChI=1S/C17H18F3N5O/c1-24-13-4-3-11(9-14(13)25(2)16(24)26)10-22-15-21-8-6-12(23-15)5-7-17(18,19)20/h3-4,6,8-9H,5,7,10H2,1-2H3,(H,21,22,23)
• InChIKey: UBQSBHPCXHZNRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1,3-dimethyl-5-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)-1,3-benzodiazol-2-one
• 别名: 1,3-dimethyl-5-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 14.763864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6403174
• LogD (pH = 7.4): 2.6543887
• Log P: 2.6545713
• 摩尔折射率: 92.246 cm^3
• 极化性: 32.99704 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.8
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5