6-[(diethylamino)methyl]-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 696373
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NC[C@H]1N(CCC1)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC[C@@H]1CCCN1CC)CC
• InChI: InChI=1S/C19H30N6O/c1-4-23(5-2)13-15-10-20-18-17(12-22-25(18)14-15)19(26)21-11-16-8-7-9-24(16)6-3/h10,12,14,16H,4-9,11,13H2,1-3H3,(H,21,26)/t16-/m0/s1
• InChIKey: CYEOSFXIHRUMPB-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.770251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.535183
• LogD (pH = 7.4): -1.0378108
• Log P: 1.2233187
• 摩尔折射率: 115.7675 cm^3
• 极化性: 39.648663 Å^3
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.26
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 8