(1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)methanol

• ChemBase编号: 364111
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1cnn2c1ncc(c2)CN(CC)CC
• InChI: InChI=1S/C18H27N5O2/c1-3-21(4-2)10-15-8-19-17-16(9-20-23(17)12-15)18(25)22-7-5-6-14(11-22)13-24/h8-9,12,14,24H,3-7,10-11,13H2,1-2H3
• InChIKey: WSMDTRCJBUYDQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)methanol
• 别名: [1-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3984094
• LogD (pH = 7.4): -0.6379822
• Log P: 0.4261948
• 摩尔折射率: 109.1288 cm^3
• 极化性: 36.913773 Å^3
• 极化表面积: 73.97 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: 5
• 质子供体: 1
• Log P: -1.62
• LOG S: -1.65
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6