1-[1-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperidin-4-yl]piperidin-3-ol

• ChemBase编号: 562303
• 分子式: C26H37N5O2S
• 平均质量: 483.66928
• 单一同位素质量: 483.26679645
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2
• InChI: InChI=1S/C26H37N5O2S/c1-18-22-24(27-12-9-19-6-3-2-4-7-19)28-17-29-25(22)34-23(18)26(33)30-14-10-20(11-15-30)31-13-5-8-21(32)16-31/h6,17,20-21,32H,2-5,7-16H2,1H3,(H,27,28,29)
• InChIKey: KJFWAENYQZHRMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperidin-4-yl]piperidin-3-ol
• IUPAC传统名: 1-[1-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperidin-4-yl]piperidin-3-ol
• 别名: 1'-[(4-{[2-(1-cyclohexen-1-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)carbonyl]-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885925
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.063362196
• LogD (pH = 7.4): 1.4867544
• Log P: 3.1818986
• 摩尔折射率: 140.447 cm^3
• 极化性: 52.67365 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.61
• LOG S: -5.78
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6