2,5-dimethyl-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 505478
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: n12c(nc(cc1NCC1(CCN(CC1)C)c1ccccc1)C)cc(n2)C
• Canonical SMILES: CN1CCC(CC1)(CNc1cc(C)nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C21H27N5/c1-16-13-19(26-20(23-16)14-17(2)24-26)22-15-21(9-11-25(3)12-10-21)18-7-5-4-6-8-18/h4-8,13-14,22H,9-12,15H2,1-3H3
• InChIKey: MGNXBTHFZKRPQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]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): -0.7964887
• LogD (pH = 7.4): 0.7159643
• Log P: 2.4769938
• 摩尔折射率: 117.1659 cm^3
• 极化性: 40.26242 Å^3
• 极化表面积: 45.46 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: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.78
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 4