3-[(7-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine

• ChemBase编号: 826512
• 分子式: C18H18N8
• 平均质量: 346.38912
• 单一同位素质量: 346.16544262
• SMILES: n12c(nnc1CCN(c1c3c(ncn1)[nH]cc3)CC2)Cc1cnccc1
• Canonical SMILES: c1ccc(cn1)Cc1nnc2n1CCN(CC2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H18N8/c1-2-13(11-19-5-1)10-16-24-23-15-4-7-25(8-9-26(15)16)18-14-3-6-20-17(14)21-12-22-18/h1-3,5-6,11-12H,4,7-10H2,(H,20,21,22)
• InChIKey: IRQRLJGECCDQME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(7-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine
• IUPAC传统名: 3-[(7-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine
• 别名: 3-(3-pyridinylmethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 13.561877
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.68520695
• LogD (pH = 7.4): 0.77278507
• Log P: 0.96607476
• 摩尔折射率: 100.2469 cm^3
• 极化性: 36.68872 Å^3
• 极化表面积: 88.41 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: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -1.69
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 3