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

• ChemBase编号: 445358
• 分子式: C19H27N7S
• 平均质量: 385.52958
• 单一同位素质量: 385.2048649
• SMILES: c12c(sc(c2C)C)ncnc1N1CC(Cn2nnc(c2)C(N)(C)C)CCC1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)N1CCCC(C1)Cn1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C19H27N7S/c1-12-13(2)27-18-16(12)17(21-11-22-18)25-7-5-6-14(8-25)9-26-10-15(23-24-26)19(3,4)20/h10-11,14H,5-9,20H2,1-4H3
• InChIKey: AYRULAMHGVKFTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8960609
• LogD (pH = 7.4): 2.3814242
• Log P: 3.7228005
• 摩尔折射率: 121.5136 cm^3
• 极化性: 41.52697 Å^3
• 极化表面积: 85.75 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: 2.37
• LOG S: -3.03
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 9