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

• ChemBase编号: 850311
• 分子式: C21H30N6S
• 平均质量: 398.5681
• 单一同位素质量: 398.22526599
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(NC(c2n(ccn2)C)CCC)CC1
• Canonical SMILES: CCCC(c1nccn1C)NC1CCN(CC1)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C21H30N6S/c1-5-6-17(19-22-9-12-26(19)4)25-16-7-10-27(11-8-16)20-18-14(2)15(3)28-21(18)24-13-23-20/h9,12-13,16-17,25H,5-8,10-11H2,1-4H3
• InChIKey: DUPJEMFUQCCYIA-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-[1-(1-methyl-1H-imidazol-2-yl)butyl]piperidin-4-amine
• IUPAC传统名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-[1-(1-methylimidazol-2-yl)butyl]piperidin-4-amine
• 别名: 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5956372
• LogD (pH = 7.4): 3.2535682
• Log P: 4.237465
• 摩尔折射率: 116.421 cm^3
• 极化性: 44.24637 Å^3
• 极化表面积: 58.87 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: 3.22
• LOG S: -3.85
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6