3-(1H-imidazol-1-ylmethyl)-1-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 572226
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: Cc1nc(N2CCCC(C2)Cn2cncc2)c2c(n1)ccs2
• InChI: InChI=1S/C16H19N5S/c1-12-18-14-4-8-22-15(14)16(19-12)21-6-2-3-13(10-21)9-20-7-5-17-11-20/h4-5,7-8,11,13H,2-3,6,9-10H2,1H3
• InChIKey: RHJFYSXFKOZIDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-ylmethyl)-1-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 3-(imidazol-1-ylmethyl)-1-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperidine
• 别名: 4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-methylthieno[3,2-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2593067
• LogD (pH = 7.4): 2.9046187
• Log P: 2.9813385
• 摩尔折射率: 89.1486 cm^3
• 极化性: 34.258633 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -5.09
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3