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

• ChemBase编号: 450506
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cc2n(n1)cccn2
• InChI: InChI=1S/C20H23N5O/c1-14-5-7-15(8-6-14)16-12-24(13-18(16)23(2)3)20(26)17-11-19-21-9-4-10-25(19)22-17/h4-11,16,18H,12-13H2,1-3H3/t16-,18+/m0/s1
• InChIKey: ZEWVBCBZEGQAQH-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4797044
• LogD (pH = 7.4): 1.263667
• Log P: 2.4302106
• 摩尔折射率: 112.4117 cm^3
• 极化性: 38.432453 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: 0.39
• LOG S: -2.08
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3