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

• ChemBase编号: 465171
• 分子式: C20H19N5
• 平均质量: 329.39836
• 单一同位素质量: 329.16404563
• SMILES: c1(nc(nc2c1CCNC2)c1ncccc1)N1Cc2c(C1)cccc2
• Canonical SMILES: c1ccc(nc1)c1nc(N2Cc3c(C2)cccc3)c2c(n1)CNCC2
• InChI: InChI=1S/C20H19N5/c1-2-6-15-13-25(12-14(15)5-1)20-16-8-10-21-11-18(16)23-19(24-20)17-7-3-4-9-22-17/h1-7,9,21H,8,10-13H2
• InChIKey: ONBGAUMEAVKLNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydro-1H-isoindole
• IUPAC传统名: 2-[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1,3-dihydroisoindole
• 别名: 4-(1,3-dihydro-2H-isoindol-2-yl)-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0538791
• LogD (pH = 7.4): 2.8084726
• Log P: 3.5786393
• 摩尔折射率: 109.5492 cm^3
• 极化性: 37.866524 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: 1.41
• LOG S: -1.8
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 2