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

• ChemBase编号: 747430
• 分子式: C20H28N6OS
• 平均质量: 400.54092
• 单一同位素质量: 400.20453055
• SMILES: c12c(nc(nc1sc(c2C)C)CCN)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: NCCc1nc(N2CCC(CC2)C(c2nccn2C)O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C20H28N6OS/c1-12-13(2)28-20-16(12)18(23-15(24-20)4-7-21)26-9-5-14(6-10-26)17(27)19-22-8-11-25(19)3/h8,11,14,17,27H,4-7,9-10,21H2,1-3H3
• InChIKey: CXNOVGITSBKXHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.328718
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5400262
• LogD (pH = 7.4): 0.97920954
• Log P: 2.967435
• 摩尔折射率: 113.6168 cm^3
• 极化性: 42.953613 Å^3
• 极化表面积: 93.09 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: 2
• Log P: 1.26
• LOG S: -2.19
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5