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

• ChemBase编号: 694106
• 分子式: C20H17FN6O
• 平均质量: 376.3869832
• 单一同位素质量: 376.14478741
• SMILES: n1c2c([nH]c1CCCNC(=O)c1cnc(nc1)c1cnccc1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCCNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C20H17FN6O/c21-15-5-6-16-17(9-15)27-18(26-16)4-2-8-23-20(28)14-11-24-19(25-12-14)13-3-1-7-22-10-13/h1,3,5-7,9-12H,2,4,8H2,(H,23,28)(H,26,27)
• InChIKey: SJNNOKQHPNKYDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.8837385
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7577426
• LogD (pH = 7.4): 2.0040271
• Log P: 2.0083163
• 摩尔折射率: 112.4725 cm^3
• 极化性: 39.84234 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.58
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6