1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidin-4-amine

• ChemBase编号: 766314
• 分子式: C16H21N7S2
• 平均质量: 375.51484
• 单一同位素质量: 375.12998571
• SMILES: c12c(N3CCC(CC3)NCCSc3ncn[nH]3)ncnc1sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(ncn2)N1CCC(CC1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C16H21N7S2/c1-11-8-13-14(18-9-19-15(13)25-11)23-5-2-12(3-6-23)17-4-7-24-16-20-10-21-22-16/h8-10,12,17H,2-7H2,1H3,(H,20,21,22)
• InChIKey: GTSGAPQDASIBIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]piperidin-4-amine
• 别名: 1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 7.216635
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.25759438
• LogD (pH = 7.4): 0.90228224
• Log P: 1.050595
• 摩尔折射率: 105.3557 cm^3
• 极化性: 39.245964 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.95
• LOG S: -2.6
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6