N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-9H-purin-6-amine

• ChemBase编号: 412829
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: c12c([nH]cn1)ncnc2NCC1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H18N6/c1-22-8-12-5-3-2-4-11(12)6-13(22)7-17-15-14-16(19-9-18-14)21-10-20-15/h2-5,9-10,13H,6-8H2,1H3,(H2,17,18,19,20,21)
• InChIKey: GBEXVQBTQQUTKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-9H-purin-6-amine
• IUPAC传统名: N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-9H-purin-6-amine
• 别名: N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-9H-purin-6-amine

理论计算性质

JChem

• Acid pKa: 9.879427
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0879984
• LogD (pH = 7.4): 0.7087425
• Log P: 1.4934287
• 摩尔折射率: 87.7042 cm^3
• 极化性: 32.858997 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.76
• LOG S: -2.7
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 3