N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,2-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 343650
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: n12c(nc(cc1N(CC1(CN(CC1)C)C)C)c1ccccc1)cc(n2)C
• Canonical SMILES: CN1CCC(C1)(C)CN(c1cc(nc2n1nc(c2)C)c1ccccc1)C
• InChI: InChI=1S/C21H27N5/c1-16-12-19-22-18(17-8-6-5-7-9-17)13-20(26(19)23-16)25(4)15-21(2)10-11-24(3)14-21/h5-9,12-13H,10-11,14-15H2,1-4H3
• InChIKey: MYGYWWCFCQDDJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,2-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,2-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(1,3-dimethyl-3-pyrrolidinyl)methyl]-N,2-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3992467
• LogD (pH = 7.4): 2.0010433
• Log P: 3.5914998
• 摩尔折射率: 116.7234 cm^3
• 极化性: 41.81559 Å^3
• 极化表面积: 36.67 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: 0
• Log P: 4.01
• LOG S: -4.17
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 4