N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 471676
• 分子式: C19H24N8
• 平均质量: 364.44746
• 单一同位素质量: 364.21239281
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)Nc1nc(nc2c1CNC2)c1ccncc1)C
• InChI: InChI=1S/C19H24N8/c1-12(2)8-15(19-22-11-23-27(19)3)24-18-14-9-21-10-16(14)25-17(26-18)13-4-6-20-7-5-13/h4-7,11-12,15,21H,8-10H2,1-3H3,(H,24,25,26)
• InChIKey: LSHGYDQQZDGGQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.40272
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.0893414
• LogD (pH = 7.4): 1.5978676
• Log P: 2.042814
• 摩尔折射率: 127.9488 cm^3
• 极化性: 40.01392 Å^3
• 极化表面积: 93.44 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: 6
• 质子供体: 2
• Log P: -0.15
• LOG S: -2.03
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 6