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

• ChemBase编号: 411665
• 分子式: C20H25N5S
• 平均质量: 367.511
• 单一同位素质量: 367.18306683
• SMILES: c12c(N3CCC(CC3)NCCCc3ccncc3)ncnc2c(cs1)C
• Canonical SMILES: Cc1csc2c1ncnc2N1CCC(CC1)NCCCc1ccncc1
• InChI: InChI=1S/C20H25N5S/c1-15-13-26-19-18(15)23-14-24-20(19)25-11-6-17(7-12-25)22-8-2-3-16-4-9-21-10-5-16/h4-5,9-10,13-14,17,22H,2-3,6-8,11-12H2,1H3
• InChIKey: PVOCCDFOPRJFKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15652682
• LogD (pH = 7.4): 0.6940667
• Log P: 3.411322
• 摩尔折射率: 107.4418 cm^3
• 极化性: 41.76457 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -2.17
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6