1-[1-(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-2-ol

• ChemBase编号: 612113
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c12c(N3CCC(n4nnc(c4)CC(O)C)CC3)ncnc2c(cs1)C
• Canonical SMILES: CC(Cc1nnn(c1)C1CCN(CC1)c1ncnc2c1scc2C)O
• InChI: InChI=1S/C17H22N6OS/c1-11-9-25-16-15(11)18-10-19-17(16)22-5-3-14(4-6-22)23-8-13(20-21-23)7-12(2)24/h8-10,12,14,24H,3-7H2,1-2H3
• InChIKey: FAZXLEOTMWQOLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-2-ol
• IUPAC传统名: 1-[1-(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,3-triazol-4-yl]propan-2-ol
• 别名: 1-{1-[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}-2-propanol

理论计算性质

JChem

• Acid pKa: 15.265015
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3468125
• LogD (pH = 7.4): 2.352043
• Log P: 2.35211
• 摩尔折射率: 109.667 cm^3
• 极化性: 37.615047 Å^3
• 极化表面积: 79.96 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: 1.35
• LOG S: -2.97
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4