1-{[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-3-yl]methyl}-3-ethylurea

• ChemBase编号: 471425
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c12n(ncc1CN1CC(CNC(=O)NCC)CCC1)c(cc(n2)C)C
• Canonical SMILES: CCNC(=O)NCC1CCCN(C1)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C18H28N6O/c1-4-19-18(25)20-9-15-6-5-7-23(11-15)12-16-10-21-24-14(3)8-13(2)22-17(16)24/h8,10,15H,4-7,9,11-12H2,1-3H3,(H2,19,20,25)
• InChIKey: QRDGRMOWNPQFNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-3-yl]methyl}-3-ethylurea
• IUPAC传统名: 1-{[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-3-yl]methyl}-3-ethylurea
• 别名: N-({1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-3-yl}methyl)-N'-ethylurea

理论计算性质

JChem

• Acid pKa: 14.736411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7115877
• LogD (pH = 7.4): 0.04585503
• Log P: 0.7044212
• 摩尔折射率: 109.9243 cm^3
• 极化性: 37.47283 Å^3
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.39
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5