(3S,4R)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 684829
• 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)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)c(cc(n2)C)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cc2n(n1)c(C)cc(n2)C
• InChI: InChI=1S/C22H27N5O/c1-14-6-8-17(9-7-14)18-12-26(13-20(18)25(4)5)22(28)19-11-21-23-15(2)10-16(3)27(21)24-19/h6-11,18,20H,12-13H2,1-5H3/t18-,20+/m0/s1
• InChIKey: KOXSLXJBKXHGNA-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1487768
• LogD (pH = 7.4): 1.5945984
• Log P: 2.7611423
• 摩尔折射率: 122.1529 cm^3
• 极化性: 41.95967 Å^3
• 极化表面积: 53.74 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: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -3.07
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3