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

• ChemBase编号: 718000
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c12c(c(sc1ncnc2N1CCCCCC1)C(=O)NCC=C)C
• Canonical SMILES: C=CCNC(=O)c1sc2c(c1C)c(ncn2)N1CCCCCC1
• InChI: InChI=1S/C17H22N4OS/c1-3-8-18-16(22)14-12(2)13-15(19-11-20-17(13)23-14)21-9-6-4-5-7-10-21/h3,11H,1,4-10H2,2H3,(H,18,22)
• InChIKey: GSBXVJSLBNBEPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.628104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7408977
• LogD (pH = 7.4): 3.7420704
• Log P: 3.7420855
• 摩尔折射率: 95.4632 cm^3
• 极化性: 35.410038 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: 3.88
• LOG S: -5.21
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4