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

• ChemBase编号: 697330
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: Cc1nc(N2CCC(CC2)C(c2nccn2C)O)c2c(n1)ccs2
• InChI: InChI=1S/C17H21N5OS/c1-11-19-13-5-10-24-15(13)17(20-11)22-7-3-12(4-8-22)14(23)16-18-6-9-21(16)2/h5-6,9-10,12,14,23H,3-4,7-8H2,1-2H3
• InChIKey: JJKDCFHMVUZKPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 13.328667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.099369
• LogD (pH = 7.4): 2.5369668
• Log P: 2.54615
• 摩尔折射率: 95.1356 cm^3
• 极化性: 36.721786 Å^3

Provided by Chembridge

• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -4.46