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

• ChemBase编号: 404549
• 分子式: C18H25N7S
• 平均质量: 371.503
• 单一同位素质量: 371.18921484
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(Cn2nnc(c2)CNC)CC1
• Canonical SMILES: CNCc1nnn(c1)CC1CCN(CC1)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C18H25N7S/c1-12-13(2)26-18-16(12)17(20-11-21-18)24-6-4-14(5-7-24)9-25-10-15(8-19-3)22-23-25/h10-11,14,19H,4-9H2,1-3H3
• InChIKey: ZYJHHHKQAOYDTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6350312
• LogD (pH = 7.4): 2.3762608
• Log P: 3.112294
• 摩尔折射率: 117.1798 cm^3
• 极化性: 39.688725 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.68
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5