3,5-dimethyl-6-[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 787752
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c1(c2c(c3c(s2)ncn(c3=O)C)C)n(nc(n1)C)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1sc2c(c1C)c(=O)n(cn2)C)C
• InChI: InChI=1S/C17H22N6OS/c1-10-13-16(18-9-22(4)17(13)24)25-14(10)15-19-11(2)20-23(15)12-5-7-21(3)8-6-12/h9,12H,5-8H2,1-4H3
• InChIKey: XQCBIHJVWVTFHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-6-[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3,5-dimethyl-6-[5-methyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]thieno[2,3-d]pyrimidin-4-one
• 别名: 3,5-dimethyl-6-[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9902637
• LogD (pH = 7.4): -0.31230134
• Log P: 1.2405549
• 摩尔折射率: 122.1417 cm^3
• 极化性: 37.030884 Å^3
• 极化表面积: 66.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.87
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 2