1-(thiophene-2-carbonyl)-N-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-amine

• ChemBase编号: 421681
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC1CN(C(=O)c2sccc2)CCC1)C
• Canonical SMILES: Cc1cc(NC2CCCN(C2)C(=O)c2cccs2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H23N5OS/c1-12-10-17(24-18(20-12)13(2)14(3)22-24)21-15-6-4-8-23(11-15)19(25)16-7-5-9-26-16/h5,7,9-10,15,21H,4,6,8,11H2,1-3H3
• InChIKey: IHFRKIZWHBZKEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(thiophene-2-carbonyl)-N-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-amine
• IUPAC传统名: 1-(thiophene-2-carbonyl)-N-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-amine
• 别名: 2,3,5-trimethyl-N-[1-(2-thienylcarbonyl)-3-piperidinyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.469036
• LogD (pH = 7.4): 2.4693587
• Log P: 2.4693627
• 摩尔折射率: 114.5068 cm^3
• 极化性: 38.407005 Å^3
• 极化表面积: 62.53 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.36
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 3