1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-amine

• ChemBase编号: 328731
• 分子式: C18H25N7S
• 平均质量: 371.503
• 单一同位素质量: 371.18921484
• SMILES: c12c(N3CCC(NCc4n(cnn4)CCC)CC3)ncnc2c(cs1)C
• Canonical SMILES: CCCn1cnnc1CNC1CCN(CC1)c1ncnc2c1scc2C
• InChI: InChI=1S/C18H25N7S/c1-3-6-25-12-22-23-15(25)9-19-14-4-7-24(8-5-14)18-17-16(20-11-21-18)13(2)10-26-17/h10-12,14,19H,3-9H2,1-2H3
• InChIKey: LRTWFRLVHHUIKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.22920679
• LogD (pH = 7.4): 1.4780765
• Log P: 1.9930159
• 摩尔折射率: 106.91 cm^3
• 极化性: 40.4274 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: 2.84
• LOG S: -3.33
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6