5-[6-(methoxymethyl)pyrimidin-4-yl]-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 570096
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c12c(sc(c1)C(=O)NC)CCN(c1cc(ncn1)COC)C2
• Canonical SMILES: COCc1ncnc(c1)N1CCc2c(C1)cc(s2)C(=O)NC
• InChI: InChI=1S/C15H18N4O2S/c1-16-15(20)13-5-10-7-19(4-3-12(10)22-13)14-6-11(8-21-2)17-9-18-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,20)
• InChIKey: XJEKGXMXXNEAAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-(methoxymethyl)pyrimidin-4-yl]-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-[6-(methoxymethyl)pyrimidin-4-yl]-N-methyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-[6-(methoxymethyl)pyrimidin-4-yl]-N-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.221175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5819554
• LogD (pH = 7.4): 1.593337
• Log P: 1.5934843
• 摩尔折射率: 87.191 cm^3
• 极化性: 31.756094 Å^3
• 极化表面积: 67.35 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: 0.21
• LOG S: -2.18
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4