2-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)pyrrolidin-2-yl]pyridine

• ChemBase编号: 324175
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c12n(ncc1CN1C(c3ncccc3)CCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C18H21N5/c1-13-10-14(2)23-18(21-13)15(11-20-23)12-22-9-5-7-17(22)16-6-3-4-8-19-16/h3-4,6,8,10-11,17H,5,7,9,12H2,1-2H3
• InChIKey: JRPMOHJXKRLFGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)pyrrolidin-2-yl]pyridine
• IUPAC传统名: 2-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)pyrrolidin-2-yl]pyridine
• 别名: 5,7-dimethyl-3-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.65174204
• LogD (pH = 7.4): 1.9942993
• Log P: 2.1313272
• 摩尔折射率: 101.2773 cm^3
• 极化性: 34.61046 Å^3
• 极化表面积: 46.32 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: 2.7
• LOG S: -1.44
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 3