1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase编号: 835182
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c12c(N3CCC(c4n5c(nn4)CCCCC5)CC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1nc2c(o1)ncnc2N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C19H25N7O/c1-2-15-22-16-18(20-12-21-19(16)27-15)25-10-7-13(8-11-25)17-24-23-14-6-4-3-5-9-26(14)17/h12-13H,2-11H2,1H3
• InChIKey: HOFAGPDSBHDEGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-[1-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-4-piperidinyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0644305
• LogD (pH = 7.4): 2.0666175
• Log P: 2.0666454
• 摩尔折射率: 103.9923 cm^3
• 极化性: 38.404 Å^3
• 极化表面积: 85.76 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: 6
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.78
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 3