N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 408742
• 分子式: C17H18F3N5
• 平均质量: 349.3535296
• 单一同位素质量: 349.15143026
• SMILES: n1n(c2c(c1CNc1nc(ccn1)CCC(F)(F)F)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNc1nccc(n1)CCC(F)(F)F)nn2C
• InChI: InChI=1S/C17H18F3N5/c1-11-3-4-15-13(9-11)14(24-25(15)2)10-22-16-21-8-6-12(23-16)5-7-17(18,19)20/h3-4,6,8-9H,5,7,10H2,1-2H3,(H,21,22,23)
• InChIKey: YJPRLBQOGLXHPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.003669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4203098
• LogD (pH = 7.4): 3.4338644
• Log P: 3.43404
• 摩尔折射率: 101.8275 cm^3
• 极化性: 33.56245 Å^3
• 极化表面积: 55.63 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: 3.2
• LOG S: -4.48
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5