N-(propan-2-yl)-5-(1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 543804
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(c2n(nc1)cccn2)CN1C(c2sc(C(=O)NC(C)C)cc2)CCC1
• Canonical SMILES: CC(NC(=O)c1ccc(s1)C1CCCN1Cc1cnn2c1nccc2)C
• InChI: InChI=1S/C19H23N5OS/c1-13(2)22-19(25)17-7-6-16(26-17)15-5-3-9-23(15)12-14-11-21-24-10-4-8-20-18(14)24/h4,6-8,10-11,13,15H,3,5,9,12H2,1-2H3,(H,22,25)
• InChIKey: GBSRTZBVBHQTLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-5-(1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-isopropyl-5-(1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-isopropyl-5-[1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.072281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8269453
• LogD (pH = 7.4): 2.398855
• Log P: 2.6774273
• 摩尔折射率: 113.9566 cm^3
• 极化性: 39.019093 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: 2.59
• LOG S: -4.11
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5