2-(piperidin-1-ylmethyl)-4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-1,4-oxazepane

• ChemBase编号: 357575
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: c12n(c(cc(n1)C(=O)N1CC(OCCC1)CN1CCCCC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C20H30N6O2/c1-15(2)18-11-17(23-20-21-14-22-26(18)20)19(27)25-9-6-10-28-16(13-25)12-24-7-4-3-5-8-24/h11,14-16H,3-10,12-13H2,1-2H3
• InChIKey: WNRCSHPPXKMQSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-1-ylmethyl)-4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-1,4-oxazepane
• IUPAC传统名: 4-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• 别名: 7-isopropyl-5-{[2-(1-piperidinylmethyl)-1,4-oxazepan-4-yl]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): -1.0712199
• LogD (pH = 7.4): 0.6891589
• Log P: 1.7536889
• 摩尔折射率: 120.0212 cm^3
• 极化性: 40.849293 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.43
• LOG S: -2.38
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4