N1,N1-dimethyl-N3-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidine-1,3-dicarboxamide

• ChemBase编号: 737949
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c12n(ncc1CNC(=O)C1CN(C(=O)N(C)C)CCC1)cccn2
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCc1cnn2c1nccc2
• InChI: InChI=1S/C16H22N6O2/c1-20(2)16(24)21-7-3-5-12(11-21)15(23)18-9-13-10-19-22-8-4-6-17-14(13)22/h4,6,8,10,12H,3,5,7,9,11H2,1-2H3,(H,18,23)
• InChIKey: LEKRCQSPDMVVSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N3-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidine-1,3-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N3-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidine-1,3-dicarboxamide
• 别名: N~1~,N~1~-dimethyl-N~3~-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.092858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41919696
• LogD (pH = 7.4): -0.41917837
• Log P: -0.41917813
• 摩尔折射率: 100.0044 cm^3
• 极化性: 33.673683 Å^3
• 极化表面积: 82.84 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: -0.65
• LOG S: -2.36
• 极化表面积: 82.84 Å^2
• 可自由旋转的化学键: 3