N-methyl-1-(9H-purin-6-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 391284
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: c12c(N3CCC(N(Cc4n[nH]c5c4CCCC5)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: CN(C1CCN(CC1)c1ncnc2c1nc[nH]2)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H26N8/c1-26(10-16-14-4-2-3-5-15(14)24-25-16)13-6-8-27(9-7-13)19-17-18(21-11-20-17)22-12-23-19/h11-13H,2-10H2,1H3,(H,24,25)(H,20,21,22,23)
• InChIKey: LIHRKGQPMXSAFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(9H-purin-6-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-methyl-1-(9H-purin-6-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-amine
• 别名: N-methyl-1-(9H-purin-6-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.846793
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.81819385
• LogD (pH = 7.4): 1.0528476
• Log P: 1.6632292
• 摩尔折射率: 107.0701 cm^3
• 极化性: 39.90911 Å^3
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.34
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 4