1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-[(5-methylpyrazin-2-yl)methyl]piperidin-4-amine

• ChemBase编号: 442462
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(NCc2ncc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(nc1)CNC1CCN(CC1)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C19H24N6S/c1-12-8-21-16(9-20-12)10-22-15-4-6-25(7-5-15)18-17-13(2)14(3)26-19(17)24-11-23-18/h8-9,11,15,22H,4-7,10H2,1-3H3
• InChIKey: QLDGUDYIBYNEAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-[(5-methylpyrazin-2-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-[(5-methylpyrazin-2-yl)methyl]piperidin-4-amine
• 别名: 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[(5-methylpyrazin-2-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.32242975
• LogD (pH = 7.4): 1.4104118
• Log P: 2.3007345
• 摩尔折射率: 105.3791 cm^3
• 极化性: 40.119167 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: 1.92
• LOG S: -2.52
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4