1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-N-(4-fluorophenyl)piperidin-3-amine

• ChemBase编号: 710425
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)c1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C19H21FN6O/c1-12-10-13(2)26-17(23-24-19(26)21-12)18(27)25-9-3-4-16(11-25)22-15-7-5-14(20)6-8-15/h5-8,10,16,22H,3-4,9,11H2,1-2H3
• InChIKey: ADCZJDOECVYJQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-N-(4-fluorophenyl)piperidin-3-amine
• IUPAC传统名: 1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-N-(4-fluorophenyl)piperidin-3-amine
• 别名: 1-[(5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)carbonyl]-N-(4-fluorophenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6772596
• LogD (pH = 7.4): 0.735285
• Log P: 0.73607755
• 摩尔折射率: 104.8064 cm^3
• 极化性: 36.835476 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.41
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 3