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

• ChemBase编号: 619552
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(c2n(nc1)cccn2)CN1C(c2sc(C(=O)N(C)C)cc2)CCC1
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCN1Cc1cnn2c1nccc2)C
• InChI: InChI=1S/C18H21N5OS/c1-21(2)18(24)16-7-6-15(25-16)14-5-3-9-22(14)12-13-11-20-23-10-4-8-19-17(13)23/h4,6-8,10-11,14H,3,5,9,12H2,1-2H3
• InChIKey: XNDGLPLVKHBYRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2808641
• LogD (pH = 7.4): 1.850924
• Log P: 2.1277204
• 摩尔折射率: 109.6859 cm^3
• 极化性: 37.181858 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.02
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4