5-{[(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 536760
• 分子式: C16H19N7O2S
• 平均质量: 373.43276
• 单一同位素质量: 373.13209388
• SMILES: c1(nc(on1)CNC1CCN(c2c3c(sc(c3)C)ncn2)CC1)C(=O)N
• Canonical SMILES: Cc1sc2c(c1)c(ncn2)N1CCC(CC1)NCc1onc(n1)C(=O)N
• InChI: InChI=1S/C16H19N7O2S/c1-9-6-11-15(19-8-20-16(11)26-9)23-4-2-10(3-5-23)18-7-12-21-14(13(17)24)22-25-12/h6,8,10,18H,2-5,7H2,1H3,(H2,17,24)
• InChIKey: BGHYWWHKHZNKFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-({[1-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino}methyl)-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.183658
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.13972048
• LogD (pH = 7.4): 1.3876046
• Log P: 1.4897851
• 摩尔折射率: 99.2648 cm^3
• 极化性: 36.451187 Å^3
• 极化表面积: 123.06 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: 7
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.53
• 极化表面积: 123.06 Å^2
• 可自由旋转的化学键: 5