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

• ChemBase编号: 749380
• 分子式: C18H23N5S2
• 平均质量: 373.53872
• 单一同位素质量: 373.13948776
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(NCc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CNC1CCN(CC1)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C18H23N5S2/c1-11-12(2)25-18-16(11)17(20-10-21-18)23-6-4-14(5-7-23)19-8-15-9-24-13(3)22-15/h9-10,14,19H,4-8H2,1-3H3
• InChIKey: HJSXUYYGIQNJAU-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-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-amine
• 别名: 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7722611
• LogD (pH = 7.4): 2.5062692
• Log P: 3.3865666
• 摩尔折射率: 104.7505 cm^3
• 极化性: 39.688244 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.35
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4