N-(2-hydroxyethyl)-1-(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 374462
• 分子式: C17H21N7O2S
• 平均质量: 387.45934
• 单一同位素质量: 387.14774395
• SMILES: c12c(N3CC(n4nnc(c4)C(=O)NCCO)CCC3)ncnc2c(cs1)C
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)c1ncnc2c1scc2C
• InChI: InChI=1S/C17H21N7O2S/c1-11-9-27-15-14(11)19-10-20-16(15)23-5-2-3-12(7-23)24-8-13(21-22-24)17(26)18-4-6-25/h8-10,12,25H,2-7H2,1H3,(H,18,26)
• InChIKey: LESOAYSVGKGRNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-3-yl)-1,2,3-triazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-1-[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.693389
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6067613
• LogD (pH = 7.4): 1.6117834
• Log P: 1.6118677
• 摩尔折射率: 113.9297 cm^3
• 极化性: 38.749157 Å^3
• 极化表面积: 109.06 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: 6
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.61
• 极化表面积: 109.06 Å^2
• 可自由旋转的化学键: 5