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

• ChemBase编号: 822717
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c12n(c(cc(n1)C(=O)N1CCC(CC1)OCc1ncccc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C20H24N6O2/c1-14(2)18-11-17(24-20-22-13-23-26(18)20)19(27)25-9-6-16(7-10-25)28-12-15-5-3-4-8-21-15/h3-5,8,11,13-14,16H,6-7,9-10,12H2,1-2H3
• InChIKey: GVPWIUUNBHVQPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-{[(1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 7-isopropyl-5-{[4-(2-pyridinylmethoxy)-1-piperidinyl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.52477
• LogD (pH = 7.4): 1.5328071
• Log P: 1.5329106
• 摩尔折射率: 116.659 cm^3
• 极化性: 39.537807 Å^3
• 极化表面积: 85.51 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: 6
• 质子供体: 0
• Log P: 0.02
• LOG S: -2.0
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 5