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

• ChemBase编号: 594418
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: c12c(nc(nc1N1CCC(c3n4c(nn3)CCCCC4)CC1)C)n(nc2)C
• Canonical SMILES: Cc1nc(N2CCC(CC2)c2nnc3n2CCCCC3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H26N8/c1-13-21-18-15(12-20-25(18)2)19(22-13)26-10-7-14(8-11-26)17-24-23-16-6-4-3-5-9-27(16)17/h12,14H,3-11H2,1-2H3
• InChIKey: JFVKZOIRFVWTFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-[1-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-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): 1.6728529
• LogD (pH = 7.4): 1.8266348
• Log P: 1.8289876
• 摩尔折射率: 118.1151 cm^3
• 极化性: 39.114544 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.19
• LOG S: -5.42
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 2