2,5-dimethyl-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 670649
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n12c(nc(cc1N[C@@H]1[C@@H](N3CCCCC3)COC1)C)cc(n2)C
• Canonical SMILES: Cc1cc(N[C@H]2COC[C@@H]2N2CCCCC2)n2c(n1)cc(n2)C
• InChI: InChI=1S/C17H25N5O/c1-12-8-17(22-16(18-12)9-13(2)20-22)19-14-10-23-11-15(14)21-6-4-3-5-7-21/h8-9,14-15,19H,3-7,10-11H2,1-2H3/t14-,15-/m0/s1
• InChIKey: JFASCGDPVIULID-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-[(3R*,4R*)-4-(1-piperidinyl)tetrahydro-3-furanyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3990526
• LogD (pH = 7.4): 0.37531692
• Log P: 1.2478265
• 摩尔折射率: 100.9797 cm^3
• 极化性: 34.384857 Å^3
• 极化表面积: 54.69 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: 1
• Log P: 2.94
• LOG S: -3.0
• 极化表面积: 54.69 Å^2
• 可自由旋转的化学键: 3