4-(azocan-1-yl)-N-(1-methoxybutan-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 603334
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: c12c(c(sc1ncnc2N1CCCCCCC1)C(=O)NC(COC)CC)C
• Canonical SMILES: COCC(NC(=O)c1sc2c(c1C)c(ncn2)N1CCCCCCC1)CC
• InChI: InChI=1S/C20H30N4O2S/c1-4-15(12-26-3)23-19(25)17-14(2)16-18(21-13-22-20(16)27-17)24-10-8-6-5-7-9-11-24/h13,15H,4-12H2,1-3H3,(H,23,25)
• InChIKey: CJVYQBHUKWHTJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azocan-1-yl)-N-(1-methoxybutan-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-(azocan-1-yl)-N-(1-methoxybutan-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(1-azocanyl)-N-[1-(methoxymethyl)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.699816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.346339
• LogD (pH = 7.4): 4.3475113
• Log P: 4.347526
• 摩尔折射率: 110.8878 cm^3
• 极化性: 41.875965 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.56
• LOG S: -5.23
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4