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

• ChemBase编号: 613849
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(NCc2nc[nH]c2C)CC1
• Canonical SMILES: Cc1[nH]cnc1CNC1CCN(CC1)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C18H24N6S/c1-11-13(3)25-18-16(11)17(22-10-23-18)24-6-4-14(5-7-24)19-8-15-12(2)20-9-21-15/h9-10,14,19H,4-8H2,1-3H3,(H,20,21)
• InChIKey: KYCXSDNYYDSNAA-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-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-amine
• 别名: 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.3246155
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.037315
• LogD (pH = 7.4): 1.4733081
• Log P: 2.6858003
• 摩尔折射率: 103.2059 cm^3
• 极化性: 38.72616 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -2.53
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4