1-(1-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}azetidin-3-yl)piperidine

• ChemBase编号: 462554
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1CC(C1)N1CCCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CC(C1)N1CCCCC1)C1CCCC1
• InChI: InChI=1S/C19H28N6/c1-23-18-16(11-20-23)19(22-17(21-18)14-7-3-4-8-14)25-12-15(13-25)24-9-5-2-6-10-24/h11,14-15H,2-10,12-13H2,1H3
• InChIKey: JOVNNJSEAVQEQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}azetidin-3-yl)piperidine
• IUPAC传统名: 1-(1-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}azetidin-3-yl)piperidine
• 别名: 6-cyclopentyl-1-methyl-4-[3-(1-piperidinyl)-1-azetidinyl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9001333
• LogD (pH = 7.4): 2.6798882
• Log P: 3.414467
• 摩尔折射率: 111.736 cm^3
• 极化性: 38.29133 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 1.74
• LOG S: -2.16
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3