4-(azepan-1-yl)-5-methyl-N-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 556824
• 分子式: C19H22N4OS2
• 平均质量: 386.53418
• 单一同位素质量: 386.12350334
• SMILES: c12c(c(sc1ncnc2N1CCCCCC1)C(=O)NCc1cscc1)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)N1CCCCCC1)NCc1cscc1
• InChI: InChI=1S/C19H22N4OS2/c1-13-15-17(23-7-4-2-3-5-8-23)21-12-22-19(15)26-16(13)18(24)20-10-14-6-9-25-11-14/h6,9,11-12H,2-5,7-8,10H2,1H3,(H,20,24)
• InChIKey: GYEZHUZBBVRCLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azepan-1-yl)-5-methyl-N-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-(azepan-1-yl)-5-methyl-N-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(1-azepanyl)-5-methyl-N-(3-thienylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.533266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.514563
• LogD (pH = 7.4): 4.5157356
• Log P: 4.515751
• 摩尔折射率: 108.0189 cm^3
• 极化性: 40.22527 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 4.72
• LOG S: -6.36
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4