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

• ChemBase编号: 699470
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: c1(nc(nc2c1CCNCC2)c1ncccc1)N1Cc2c(C1)cccc2
• Canonical SMILES: c1ccc(nc1)c1nc2CCNCCc2c(n1)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H21N5/c1-2-6-16-14-26(13-15(16)5-1)21-17-8-11-22-12-9-18(17)24-20(25-21)19-7-3-4-10-23-19/h1-7,10,22H,8-9,11-14H2
• InChIKey: ZLZRLNCPDKAONH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4906084
• LogD (pH = 7.4): 1.6861384
• Log P: 3.7694194
• 摩尔折射率: 114.2486 cm^3
• 极化性: 39.633663 Å^3
• 极化表面积: 53.94 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: 1.81
• LOG S: -2.24
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 2