dimethyl({3-[2-(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1H-imidazol-1-yl]propyl})amine

• ChemBase编号: 550269
• 分子式: C20H28N6S
• 平均质量: 384.54152
• 单一同位素质量: 384.20961593
• SMILES: c12c(N3CCC(c4n(ccn4)CCCN(C)C)CC3)ncnc1sc(c2)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)c1ncnc2c1cc(s2)C)C
• InChI: InChI=1S/C20H28N6S/c1-15-13-17-19(22-14-23-20(17)27-15)26-10-5-16(6-11-26)18-21-7-12-25(18)9-4-8-24(2)3/h7,12-14,16H,4-6,8-11H2,1-3H3
• InChIKey: RYGLRKWAFPAKEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({3-[2-(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1H-imidazol-1-yl]propyl})amine
• IUPAC传统名: dimethyl({3-[2-(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)imidazol-1-yl]propyl})amine
• 别名: N,N-dimethyl-3-{2-[1-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-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): -1.1631941
• LogD (pH = 7.4): 0.8396978
• Log P: 3.2181618
• 摩尔折射率: 112.7863 cm^3
• 极化性: 42.412804 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: 2.22
• LOG S: -2.89
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6