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

• ChemBase编号: 693241
• 分子式: C20H28N6S
• 平均质量: 384.54152
• 单一同位素质量: 384.20961593
• SMILES: c1(c2c(nc(n1)C)scc2)N1CC(c2n(ccn2)CCCN(C)C)CCC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)c1nc(C)nc2c1ccs2)C
• InChI: InChI=1S/C20H28N6S/c1-15-22-19(17-7-13-27-20(17)23-15)26-10-4-6-16(14-26)18-21-8-12-25(18)11-5-9-24(2)3/h7-8,12-13,16H,4-6,9-11,14H2,1-3H3
• InChIKey: JPBGXVLLWKIMFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3104606
• LogD (pH = 7.4): 0.9587447
• Log P: 3.322275
• 摩尔折射率: 112.2004 cm^3
• 极化性: 42.41633 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 2.08
• LOG S: -2.77
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6