6-[4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-9H-purine

• ChemBase编号: 551909
• 分子式: C18H20N8
• 平均质量: 348.405
• 单一同位素质量: 348.18109268
• SMILES: c12c(N3CCc4c(N5CC=CCC5)ncnc4CC3)ncnc1[nH]cn2
• Canonical SMILES: C1=CCN(CC1)c1ncnc2c1CCN(CC2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H20N8/c1-2-6-25(7-3-1)17-13-4-8-26(9-5-14(13)19-10-23-17)18-15-16(21-11-20-15)22-12-24-18/h1-2,10-12H,3-9H2,(H,20,21,22,24)
• InChIKey: DLUACPCCMQZYFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-9H-purine
• IUPAC传统名: 6-[4-(3,6-dihydro-2H-pyridin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-9H-purine
• 别名: 4-(3,6-dihydropyridin-1(2H)-yl)-7-(9H-purin-6-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• Acid pKa: 9.844113
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5888096
• LogD (pH = 7.4): 1.9000337
• Log P: 1.9121463
• 摩尔折射率: 102.9379 cm^3
• 极化性: 37.00387 Å^3
• 极化表面积: 86.72 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: 1
• Log P: 2.04
• LOG S: -3.48
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 2