dimethyl({2-[2-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl)-1H-imidazol-1-yl]ethyl})amine

• ChemBase编号: 609698
• 分子式: C19H26N6S
• 平均质量: 370.51494
• 单一同位素质量: 370.19396586
• SMILES: c1(c2c(nc(n1)C)scc2)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1nc(C)nc2c1ccs2)C
• InChI: InChI=1S/C19H26N6S/c1-14-21-18(16-6-12-26-19(16)22-14)25-8-4-5-15(13-25)17-20-7-9-24(17)11-10-23(2)3/h6-7,9,12,15H,4-5,8,10-11,13H2,1-3H3
• InChIKey: ZNEVBRCKQIUNMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[2-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl)-1H-imidazol-1-yl]ethyl})amine
• IUPAC传统名: dimethyl({2-[2-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl)imidazol-1-yl]ethyl})amine
• 别名: N,N-dimethyl-2-{2-[1-(2-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.70961344
• LogD (pH = 7.4): 1.6546311
• Log P: 3.2492194
• 摩尔折射率: 107.335 cm^3
• 极化性: 40.57515 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 1.86
• LOG S: -2.48
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5