N-cyclopropyl-2-[4-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-1-yl]acetamide

• ChemBase编号: 506706
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n12c(cc(nc1ccn2)CC)NC1CCN(CC(=O)NC2CC2)CC1
• Canonical SMILES: CCc1cc(NC2CCN(CC2)CC(=O)NC2CC2)n2c(n1)ccn2
• InChI: InChI=1S/C18H26N6O/c1-2-13-11-17(24-16(20-13)5-8-19-24)21-15-6-9-23(10-7-15)12-18(25)22-14-3-4-14/h5,8,11,14-15,21H,2-4,6-7,9-10,12H2,1H3,(H,22,25)
• InChIKey: TXVPRCOHVNSUCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[4-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-1-yl]acetamide
• IUPAC传统名: N-cyclopropyl-2-[4-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-1-yl]acetamide
• 别名: N-cyclopropyl-2-{4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.247923
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3627763
• LogD (pH = 7.4): 0.18093087
• Log P: 0.4340352
• 摩尔折射率: 107.9049 cm^3
• 极化性: 36.82838 Å^3
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.23
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 6