N1-(4-methylpyridin-2-yl)-N2-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine

• ChemBase编号: 636861
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: n1c(nc2c(c1NCCNc1nccc(c1)C)CNC2)c1cnccc1
• Canonical SMILES: Cc1ccnc(c1)NCCNc1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C19H21N7/c1-13-4-6-22-17(9-13)23-7-8-24-19-15-11-21-12-16(15)25-18(26-19)14-3-2-5-20-10-14/h2-6,9-10,21H,7-8,11-12H2,1H3,(H,22,23)(H,24,25,26)
• InChIKey: PMBBAXIGIJVXJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(4-methylpyridin-2-yl)-N2-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine
• IUPAC传统名: N1-(4-methylpyridin-2-yl)-N2-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine
• 别名: (4-methyl-2-pyridinyl)(2-{[2-(3-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}ethyl)amine

理论计算性质

JChem

• Acid pKa: 18.830616
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.5782797
• LogD (pH = 7.4): 1.2907258
• Log P: 2.0317614
• 摩尔折射率: 115.2448 cm^3
• 极化性: 38.815292 Å^3
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.52
• LOG S: -1.17
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 6