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

• ChemBase编号: 540310
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)N2CCc3c(C2)cccc3)c2c(n1)[nH]cn2
• InChI: InChI=1S/C19H23N7/c20-19-23-17-16(21-12-22-17)18(24-19)25-9-6-15(7-10-25)26-8-5-13-3-1-2-4-14(13)11-26/h1-4,12,15H,5-11H2,(H3,20,21,22,23,24)
• InChIKey: OHENZZPMHSXFON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.798621
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.182135
• LogD (pH = 7.4): 0.3816451
• Log P: 1.6435575
• 摩尔折射率: 104.3472 cm^3
• 极化性: 38.78649 Å^3
• 极化表面积: 86.96 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: 3.05
• LOG S: -3.35
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 2