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

• ChemBase编号: 759557
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c12c(c(sc1ncnc2N1CCCCCCC1)C(=O)NC(COC)C)C
• Canonical SMILES: COCC(NC(=O)c1sc2c(c1C)c(ncn2)N1CCCCCCC1)C
• InChI: InChI=1S/C19H28N4O2S/c1-13(11-25-3)22-18(24)16-14(2)15-17(20-12-21-19(15)26-16)23-9-7-5-4-6-8-10-23/h12-13H,4-11H2,1-3H3,(H,22,24)
• InChIKey: WVEDEWVUFFMGAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.703542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8238165
• LogD (pH = 7.4): 3.8249888
• Log P: 3.8250039
• 摩尔折射率: 106.3638 cm^3
• 极化性: 40.038506 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.25
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4