6-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylpyrimidin-4-amine

• ChemBase编号: 414606
• 分子式: C16H18FN5
• 平均质量: 299.3460232
• 单一同位素质量: 299.15462382
• SMILES: n1c([nH]c2c1cc(cc2)F)CCN(c1cc(ncn1)CC)C
• Canonical SMILES: CCc1ncnc(c1)N(CCc1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C16H18FN5/c1-3-12-9-16(19-10-18-12)22(2)7-6-15-20-13-5-4-11(17)8-14(13)21-15/h4-5,8-10H,3,6-7H2,1-2H3,(H,20,21)
• InChIKey: RGXXBMBIBIYXNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylpyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylpyrimidin-4-amine
• 别名: 6-ethyl-N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-N-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.507294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9523773
• LogD (pH = 7.4): 3.0175905
• Log P: 3.0477552
• 摩尔折射率: 84.4487 cm^3
• 极化性: 32.28143 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.01
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5