6-[2-(1H-indol-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine

• ChemBase编号: 587310
• 分子式: C22H20N6
• 平均质量: 368.4344
• 单一同位素质量: 368.17494467
• SMILES: c1(c2nc(N3Cc4c(CC3)nccc4)c3c(n2)CNC3)c[nH]c2c1cccc2
• Canonical SMILES: N1Cc2c(C1)nc(nc2N1CCc2c(C1)cccn2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H20N6/c1-2-6-19-15(5-1)16(11-25-19)21-26-20-12-23-10-17(20)22(27-21)28-9-7-18-14(13-28)4-3-8-24-18/h1-6,8,11,23,25H,7,9-10,12-13H2
• InChIKey: BFJJMJZDIOCMQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(1H-indol-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine
• IUPAC传统名: 6-[2-(1H-indol-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-7,8-dihydro-5H-1,6-naphthyridine
• 别名: 6-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine

理论计算性质

JChem

• Acid pKa: 13.582835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1075348
• LogD (pH = 7.4): 2.9480877
• Log P: 3.386316
• 摩尔折射率: 120.4299 cm^3
• 极化性: 43.095673 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 1.05
• LOG S: -0.47
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 2