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

• ChemBase编号: 431064
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c12n(ncc1CN1CC(CNC(=O)C(C)(C)C)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCC(C1)CNC(=O)C(C)(C)C
• InChI: InChI=1S/C19H29N5O/c1-13-8-14(2)24-17(22-13)16(10-21-24)12-23-7-6-15(11-23)9-20-18(25)19(3,4)5/h8,10,15H,6-7,9,11-12H2,1-5H3,(H,20,25)
• InChIKey: UCUMAVCVYRKYGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)pyrrolidin-3-yl]methyl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)pyrrolidin-3-yl]methyl}-2,2-dimethylpropanamide
• 别名: N-({1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]pyrrolidin-3-yl}methyl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 15.261943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7248621
• LogD (pH = 7.4): 1.0457581
• Log P: 1.8124505
• 摩尔折射率: 110.7037 cm^3
• 极化性: 38.172684 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.61
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5