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

• ChemBase编号: 530161
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: n12c(nnc1CCCCC2)C1CCN(c2c3c(ncn2)[nH]cc3)CC1
• Canonical SMILES: C1CCn2c(CC1)nnc2C1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H23N7/c1-2-4-15-22-23-17(25(15)9-3-1)13-6-10-24(11-7-13)18-14-5-8-19-16(14)20-12-21-18/h5,8,12-13H,1-4,6-7,9-11H2,(H,19,20,21)
• InChIKey: LDCFTPRJVUWRJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7H-pyrrolo[2,3-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-{7H-pyrrolo[2,3-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-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidinyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• Acid pKa: 13.562928
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49191225
• LogD (pH = 7.4): 1.7998863
• Log P: 1.9951872
• 摩尔折射率: 99.3461 cm^3
• 极化性: 36.4723 Å^3
• 极化表面积: 75.52 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: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.93
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 2