(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 678857
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c(n2c(nc1)ccn2)C)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)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C21H25N5O/c1-14-5-7-16(8-6-14)18-12-25(13-19(18)24(3)4)21(27)17-11-22-20-9-10-23-26(20)15(17)2/h5-11,18-19H,12-13H2,1-4H3/t18-,19+/m0/s1
• InChIKey: ZGEQHVMZBUNXPZ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.66605973
• LogD (pH = 7.4): 1.077342
• Log P: 2.2439218
• 摩尔折射率: 117.9334 cm^3
• 极化性: 40.190163 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: 1.54
• LOG S: -3.17
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3