N,N-dimethyl-3-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)benzamide

• ChemBase编号: 720307
• 分子式: C17H19F3N4O
• 平均质量: 352.3541696
• 单一同位素质量: 352.15109591
• SMILES: C(=O)(c1cc(CNc2nc(ccn2)CCC(F)(F)F)ccc1)N(C)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)CNc1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C17H19F3N4O/c1-24(2)15(25)13-5-3-4-12(10-13)11-22-16-21-9-7-14(23-16)6-8-17(18,19)20/h3-5,7,9-10H,6,8,11H2,1-2H3,(H,21,22,23)
• InChIKey: MPFANGHNBUEJCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)benzamide
• IUPAC传统名: N,N-dimethyl-3-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)benzamide
• 别名: N,N-dimethyl-3-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.765311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6761472
• LogD (pH = 7.4): 2.6902187
• Log P: 2.6904013
• 摩尔折射率: 90.9492 cm^3
• 极化性: 32.354694 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.83
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6