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

• ChemBase编号: 733496
• 分子式: C15H14F3N7
• 平均质量: 349.3137696
• 单一同位素质量: 349.12627814
• SMILES: n1(c(nnn1)CNc1nc(ccn1)CCC(F)(F)F)c1ccccc1
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1nnnn1c1ccccc1)(F)F
• InChI: InChI=1S/C15H14F3N7/c16-15(17,18)8-6-11-7-9-19-14(21-11)20-10-13-22-23-24-25(13)12-4-2-1-3-5-12/h1-5,7,9H,6,8,10H2,(H,19,20,21)
• InChIKey: IBQOPNOTJHISND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.500511
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4897122
• LogD (pH = 7.4): 2.5028293
• Log P: 2.5029998
• 摩尔折射率: 88.3393 cm^3
• 极化性: 31.207098 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.94
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6