6-(azepane-1-carbonyl)-5-methyl-N-(prop-2-en-1-yl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 745678
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCNc1ncnc2c1c(C)c(s2)C(=O)N1CCCCCC1
• InChI: InChI=1S/C17H22N4OS/c1-3-8-18-15-13-12(2)14(23-16(13)20-11-19-15)17(22)21-9-6-4-5-7-10-21/h3,11H,1,4-10H2,2H3,(H,18,19,20)
• InChIKey: YDSASUZLVSIXJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(azepane-1-carbonyl)-5-methyl-N-(prop-2-en-1-yl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 6-(azepane-1-carbonyl)-5-methyl-N-(prop-2-en-1-yl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-allyl-6-(1-azepanylcarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.973097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3290606
• LogD (pH = 7.4): 3.3304777
• Log P: 3.3304958
• 摩尔折射率: 96.1251 cm^3
• 极化性: 35.410183 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: 3.49
• LOG S: -4.61
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4