4-(1H-imidazol-1-ylmethyl)-1-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 370417
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: Cc1nc(N2CCC(CC2)(O)Cn2cncc2)c2c(n1)ccs2
• InChI: InChI=1S/C16H19N5OS/c1-12-18-13-2-9-23-14(13)15(19-12)21-6-3-16(22,4-7-21)10-20-8-5-17-11-20/h2,5,8-9,11,22H,3-4,6-7,10H2,1H3
• InChIKey: CALORPVXOOZHRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-(2-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.251736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9022258
• LogD (pH = 7.4): 1.5471319
• Log P: 1.6209481
• 摩尔折射率: 90.6113 cm^3
• 极化性: 34.886276 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -3.92
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3