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

• ChemBase编号: 788996
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1cnn2c1ncc(c2)C)C
• InChI: InChI=1S/C17H25N5O/c1-12(2)9-21-5-4-14(11-21)7-19-17(23)15-8-20-22-10-13(3)6-18-16(15)22/h6,8,10,12,14H,4-5,7,9,11H2,1-3H3,(H,19,23)
• InChIKey: YZEUXZGWSOVJAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.826566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8691692
• LogD (pH = 7.4): -0.8076562
• Log P: 1.5694085
• 摩尔折射率: 102.1034 cm^3
• 极化性: 34.367245 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: 2.4
• LOG S: -3.55
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5