N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 407579
• 分子式: C19H17FN6
• 平均质量: 348.3768832
• 单一同位素质量: 348.14987279
• SMILES: n1c([nH]c2c1cc(cc2)F)CCN(c1nc(c2cnccc2)ccn1)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCN(c1nccc(n1)c1cccnc1)C
• InChI: InChI=1S/C19H17FN6/c1-26(10-7-18-23-16-5-4-14(20)11-17(16)24-18)19-22-9-6-15(25-19)13-3-2-8-21-12-13/h2-6,8-9,11-12H,7,10H2,1H3,(H,23,24)
• InChIKey: AIZJRZYZXKMWKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-N-methyl-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.506874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4750059
• LogD (pH = 7.4): 3.0962884
• Log P: 3.115581
• 摩尔折射率: 97.4701 cm^3
• 极化性: 38.742107 Å^3
• 极化表面积: 70.59 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: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.46
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5