1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]piperidin-4-amine

• ChemBase编号: 348760
• 分子式: C19H26N6S
• 平均质量: 370.51494
• 单一同位素质量: 370.19396586
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(CC1)NCCc1n(ncc1)C
• Canonical SMILES: Cn1nccc1CCNC1CCN(CC1)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C19H26N6S/c1-13-14(2)26-19-17(13)18(21-12-22-19)25-10-6-15(7-11-25)20-8-4-16-5-9-23-24(16)3/h5,9,12,15,20H,4,6-8,10-11H2,1-3H3
• InChIKey: YYVCVNWSPCKSLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-amine
• 别名: 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2911568
• LogD (pH = 7.4): 0.47399426
• Log P: 2.9310582
• 摩尔折射率: 119.2699 cm^3
• 极化性: 40.480976 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.59
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5