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

• ChemBase编号: 763699
• 分子式: C17H23N7S
• 平均质量: 357.47642
• 单一同位素质量: 357.17356477
• SMILES: c12c(N3CCC(CC3)NCCCn3cnnc3)ncnc1sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(ncn2)N1CCC(CC1)NCCCn1cnnc1
• InChI: InChI=1S/C17H23N7S/c1-13-9-15-16(19-10-20-17(15)25-13)24-7-3-14(4-8-24)18-5-2-6-23-11-21-22-12-23/h9-12,14,18H,2-8H2,1H3
• InChIKey: JMCOCYUMWQTFFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9519844
• LogD (pH = 7.4): -1.5233889
• Log P: 1.2917777
• 摩尔折射率: 102.9919 cm^3
• 极化性: 37.940132 Å^3
• 极化表面积: 71.76 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: 1
• Log P: 1.0
• LOG S: -1.65
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6