1-(6-chloropyridazin-3-yl)-N-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 428638
• 分子式: C16H19ClN8
• 平均质量: 358.82866
• 单一同位素质量: 358.14212033
• SMILES: c12c(c(nc(n1)C)NC1CCN(c3nnc(cc3)Cl)CC1)cnn2C
• Canonical SMILES: Clc1ccc(nn1)N1CCC(CC1)Nc1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C16H19ClN8/c1-10-19-15(12-9-18-24(2)16(12)20-10)21-11-5-7-25(8-6-11)14-4-3-13(17)22-23-14/h3-4,9,11H,5-8H2,1-2H3,(H,19,20,21)
• InChIKey: MMFLPCLFKIFLOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-chloropyridazin-3-yl)-N-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: 1-(6-chloropyridazin-3-yl)-N-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[1-(6-chloro-3-pyridazinyl)-4-piperidinyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.54021
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.468621
• LogD (pH = 7.4): 1.6713274
• Log P: 1.6746389
• 摩尔折射率: 112.8733 cm^3
• 极化性: 36.260773 Å^3
• 极化表面积: 84.65 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: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.82
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 3