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

• ChemBase编号: 683089
• 分子式: C20H25N5S
• 平均质量: 367.511
• 单一同位素质量: 367.18306683
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(CC1)NCCCc1ccncc1
• Canonical SMILES: Cc1nc(N2CCC(CC2)NCCCc2ccncc2)c2c(n1)scc2
• InChI: InChI=1S/C20H25N5S/c1-15-23-19(18-8-14-26-20(18)24-15)25-12-6-17(7-13-25)22-9-2-3-16-4-10-21-11-5-16/h4-5,8,10-11,14,17,22H,2-3,6-7,9,12-13H2,1H3
• InChIKey: YUCSUGFLHAFABH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-N-[3-(pyridin-4-yl)propyl]piperidin-4-amine
• IUPAC传统名: 1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-N-[3-(pyridin-4-yl)propyl]piperidin-4-amine
• 别名: 1-(2-methylthieno[2,3-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): -0.3876506
• LogD (pH = 7.4): 0.6571404
• Log P: 3.409523
• 摩尔折射率: 107.3496 cm^3
• 极化性: 41.103386 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: 1.95
• LOG S: -1.24
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6