N-(1H-imidazol-2-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 773903
• 分子式: C11H12F3N5
• 平均质量: 271.2416896
• 单一同位素质量: 271.10448007
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NCc1ncc[nH]1
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1ncc[nH]1)(F)F
• InChI: InChI=1S/C11H12F3N5/c12-11(13,14)3-1-8-2-4-17-10(19-8)18-7-9-15-5-6-16-9/h2,4-6H,1,3,7H2,(H,15,16)(H,17,18,19)
• InChIKey: HBCHWOMMOJOFHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-(1H-imidazol-2-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.572259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.70053273
• LogD (pH = 7.4): 1.3219076
• Log P: 1.3471054
• 摩尔折射率: 64.3592 cm^3
• 极化性: 22.793371 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 0.8
• LOG S: -1.86
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5