N-benzyl-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-N-methylpiperidin-3-amine

• ChemBase编号: 636137
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c12n(nc(c1)C(=O)N1CC(N(Cc3ccccc3)C)CCC1)c(cc(n2)C)C
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1nn2c(c1)nc(cc2C)C)Cc1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-16-12-17(2)27-21(23-16)13-20(24-27)22(28)26-11-7-10-19(15-26)25(3)14-18-8-5-4-6-9-18/h4-6,8-9,12-13,19H,7,10-11,14-15H2,1-3H3
• InChIKey: JIJAJRYRFFMUPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-N-methylpiperidin-3-amine
• IUPAC传统名: N-benzyl-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-N-methylpiperidin-3-amine
• 别名: N-benzyl-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1779233
• LogD (pH = 7.4): 1.5143876
• Log P: 2.876429
• 摩尔折射率: 121.8575 cm^3
• 极化性: 42.03604 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.83
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4