N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 494431
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(NCc2nc(cc(n2)C)C)CC1
• Canonical SMILES: Cc1nc(CNC2CCN(CC2)c2nc(C)nc3c2ccs3)nc(c1)C
• InChI: InChI=1S/C19H24N6S/c1-12-10-13(2)22-17(21-12)11-20-15-4-7-25(8-5-15)18-16-6-9-26-19(16)24-14(3)23-18/h6,9-10,15,20H,4-5,7-8,11H2,1-3H3
• InChIKey: PNDYDUCXODRCNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-(2-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.83524585
• LogD (pH = 7.4): 2.5599897
• Log P: 2.8950593
• 摩尔折射率: 105.5085 cm^3
• 极化性: 40.131954 Å^3
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.73
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4