diethyl[(3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)methyl]amine

• ChemBase编号: 638605
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCc2c(C1)ccs2)CC
• InChI: InChI=1S/C19H23N5OS/c1-3-22(4-2)11-14-9-20-18-16(10-21-24(18)12-14)19(25)23-7-5-17-15(13-23)6-8-26-17/h6,8-10,12H,3-5,7,11,13H2,1-2H3
• InChIKey: UMWANJJEUQZTBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl[(3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)methyl]amine
• IUPAC传统名: diethyl[(3-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)methyl]amine
• 别名: N-{[3-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}-N-ethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5413768
• LogD (pH = 7.4): 1.2190514
• Log P: 2.2832208
• 摩尔折射率: 115.6078 cm^3
• 极化性: 39.008156 Å^3
• 极化表面积: 53.74 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: 0
• Log P: 0.16
• LOG S: -3.34
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5