3-{1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carbonyl}pyridine

• ChemBase编号: 548913
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c12n(c(cc(n1)C(=O)N1CC(C(=O)c3cnccc3)CCC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C20H22N6O2/c1-13(2)17-9-16(24-20-22-12-23-26(17)20)19(28)25-8-4-6-15(11-25)18(27)14-5-3-7-21-10-14/h3,5,7,9-10,12-13,15H,4,6,8,11H2,1-2H3
• InChIKey: SZLLTIRXNKEPOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carbonyl}pyridine
• IUPAC传统名: 3-(1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}piperidine-3-carbonyl)pyridine
• 别名: {1-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-3-piperidinyl}(3-pyridinyl)methanone

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 0.02
• LOG S: -3.29
• 极化表面积: 93.35 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.843213
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7415045
• LogD (pH = 7.4): 1.7489408
• Log P: 1.7490367
• 摩尔折射率: 116.1381 cm^3
• 极化性: 38.90992 Å^3
• 极化表面积: 93.35 Å^2
• 可自由旋转的化学键: 4