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

• ChemBase编号: 534096
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c12c(c(sc1ncnc2N1CCCCCC1)C(=O)NCc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1sc2c(c1C)c(ncn2)N1CCCCCC1
• InChI: InChI=1S/C20H24N4O2S/c1-13-7-8-15(26-13)11-21-19(25)17-14(2)16-18(22-12-23-20(16)27-17)24-9-5-3-4-6-10-24/h7-8,12H,3-6,9-11H2,1-2H3,(H,21,25)
• InChIKey: COXHMMMHNRQHFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.417899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.99393
• LogD (pH = 7.4): 3.9951017
• Log P: 3.9951167
• 摩尔折射率: 108.4537 cm^3
• 极化性: 40.206455 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 4.75
• LOG S: -6.39
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4