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

• ChemBase编号: 528366
• 分子式: C18H19FN6O
• 平均质量: 354.3814632
• 单一同位素质量: 354.16043748
• SMILES: c1(n2c(nn1)nc(cc2)C)C(=O)N1CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)C(=O)c1nnc2n1ccc(n2)C
• InChI: InChI=1S/C18H19FN6O/c1-12-7-9-25-16(22-23-18(25)20-12)17(26)24-8-3-6-15(11-24)21-14-5-2-4-13(19)10-14/h2,4-5,7,9-10,15,21H,3,6,8,11H2,1H3
• InChIKey: FPXFRNVKBGBWPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.943241
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5282197
• LogD (pH = 7.4): 0.53641075
• Log P: 0.5365162
• 摩尔折射率: 99.6567 cm^3
• 极化性: 35.080276 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: 1.36
• LOG S: -2.94
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 3