1-(oxan-4-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidine-3-carboxamide

• ChemBase编号: 818513
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c12n(ncc1CNC(=O)C1CN(C3CCOCC3)CCC1)cccn2
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C18H25N5O2/c24-18(20-11-15-12-21-23-8-2-6-19-17(15)23)14-3-1-7-22(13-14)16-4-9-25-10-5-16/h2,6,8,12,14,16H,1,3-5,7,9-11,13H2,(H,20,24)
• InChIKey: GGPPUMRDIONLPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(oxan-4-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidine-3-carboxamide
• 别名: N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.177135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.247594
• LogD (pH = 7.4): -2.2517939
• Log P: 0.20130704
• 摩尔折射率: 105.7386 cm^3
• 极化性: 36.46705 Å^3
• 极化表面积: 71.76 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: 1
• Log P: 1.33
• LOG S: -2.84
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4