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

• ChemBase编号: 345451
• 分子式: C20H19N5
• 平均质量: 329.39836
• 单一同位素质量: 329.16404563
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)N1Cc2c(C1)cccc2
• Canonical SMILES: c1ccc(cn1)c1nc(N2Cc3c(C2)cccc3)c2c(n1)CNCC2
• InChI: InChI=1S/C20H19N5/c1-2-5-16-13-25(12-15(16)4-1)20-17-7-9-22-11-18(17)23-19(24-20)14-6-3-8-21-10-14/h1-6,8,10,22H,7,9,11-13H2
• InChIKey: LFJUKUFVSBWKBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydro-1H-isoindole
• IUPAC传统名: 2-[2-(pyridin-3-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-3-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): 0.6418704
• LogD (pH = 7.4): 2.4051967
• Log P: 3.191526
• 摩尔折射率: 109.9212 cm^3
• 极化性: 37.859776 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: 1.42
• LOG S: -1.81
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 2