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

• ChemBase编号: 484629
• 分子式: C19H26N6S
• 平均质量: 370.51494
• 单一同位素质量: 370.19396586
• SMILES: c12c(N3CCC(NC(c4n(ncc4)C)CC)CC3)ncnc1sc(c2)C
• Canonical SMILES: CCC(c1ccnn1C)NC1CCN(CC1)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C19H26N6S/c1-4-16(17-5-8-22-24(17)3)23-14-6-9-25(10-7-14)18-15-11-13(2)26-19(15)21-12-20-18/h5,8,11-12,14,16,23H,4,6-7,9-10H2,1-3H3
• InChIKey: DNJHRIIMRQOHIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23425756
• LogD (pH = 7.4): 1.693704
• Log P: 3.2967744
• 摩尔折射率: 118.3061 cm^3
• 极化性: 40.640617 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: 2.33
• LOG S: -2.88
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5