4-ethyl-1-methyl-3-(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 492494
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: n1(c(=O)n(nc1C1CCN(c2c3scc(c3ncn2)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)c1ncnc2c1scc2C
• InChI: InChI=1S/C17H22N6OS/c1-4-23-15(20-21(3)17(23)24)12-5-7-22(8-6-12)16-14-13(18-10-19-16)11(2)9-25-14/h9-10,12H,4-8H2,1-3H3
• InChIKey: YOQXUCVPPKMHQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0629876
• LogD (pH = 7.4): 3.0682242
• Log P: 3.0682914
• 摩尔折射率: 98.9195 cm^3
• 极化性: 37.653778 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.02
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3