4-(azocan-1-yl)-5-methyl-N-[2-(propan-2-yloxy)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 329514
• 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)NCCOC(C)C)C
• Canonical SMILES: CC(OCCNC(=O)c1sc2c(c1C)c(ncn2)N1CCCCCCC1)C
• InChI: InChI=1S/C20H30N4O2S/c1-14(2)26-12-9-21-19(25)17-15(3)16-18(22-13-23-20(16)27-17)24-10-7-5-4-6-8-11-24/h13-14H,4-12H2,1-3H3,(H,21,25)
• InChIKey: XIFGVWUJFSVEEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azocan-1-yl)-5-methyl-N-[2-(propan-2-yloxy)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-(azocan-1-yl)-N-(2-isopropoxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(1-azocanyl)-N-(2-isopropoxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.592906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1806226
• LogD (pH = 7.4): 4.1817966
• Log P: 4.181812
• 摩尔折射率: 111.1124 cm^3
• 极化性: 41.875957 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: -5.81
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5