N,2-diethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 344626
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: n1c([nH]c2c1cc(cc2)F)CCN(C(=O)c1cnc(nc1)CC)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1)CC)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H20FN5O/c1-3-16-20-10-12(11-21-16)18(25)24(4-2)8-7-17-22-14-6-5-13(19)9-15(14)23-17/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,22,23)
• InChIKey: AGYRCPZXOBUWGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-diethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: N,2-diethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: N,2-diethyl-N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.882197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1276402
• LogD (pH = 7.4): 2.3548534
• Log P: 2.3587852
• 摩尔折射率: 93.3599 cm^3
• 极化性: 35.915207 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.02
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6