N-methyl-5-(1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 662863
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(C(=O)N2C(c3sc(C(=O)NC)cc3)CCC2)c(n2c(nc1)ccn2)C
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C18H19N5O2S/c1-11-12(10-20-16-7-8-21-23(11)16)18(25)22-9-3-4-13(22)14-5-6-15(26-14)17(24)19-2/h5-8,10,13H,3-4,9H2,1-2H3,(H,19,24)
• InChIKey: OEGQLSCVEBANBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-methyl-5-(1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-methyl-5-{1-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.843207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4601629
• LogD (pH = 7.4): 1.4602005
• Log P: 1.4602011
• 摩尔折射率: 110.268 cm^3
• 极化性: 36.63509 Å^3
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.17
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 3