6-{4-[1-(propan-2-yl)piperidine-3-carbonyl]piperazin-1-yl}-9H-purine

• ChemBase编号: 760161
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c12c(N3CCN(C(=O)C4CN(C(C)C)CCC4)CC3)ncnc1[nH]cn2
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)N1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H27N7O/c1-13(2)25-5-3-4-14(10-25)18(26)24-8-6-23(7-9-24)17-15-16(20-11-19-15)21-12-22-17/h11-14H,3-10H2,1-2H3,(H,19,20,21,22)
• InChIKey: HBFHVLKCPCXFRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[1-(propan-2-yl)piperidine-3-carbonyl]piperazin-1-yl}-9H-purine
• IUPAC传统名: 6-[4-(1-isopropylpiperidine-3-carbonyl)piperazin-1-yl]-9H-purine
• 别名: 6-{4-[(1-isopropyl-3-piperidinyl)carbonyl]-1-piperazinyl}-9H-purine

理论计算性质

JChem

• Acid pKa: 10.0324135
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6140015
• LogD (pH = 7.4): -1.2789202
• Log P: 0.42312008
• 摩尔折射率: 101.3885 cm^3
• 极化性: 38.56429 Å^3
• 极化表面积: 81.25 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.13
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3