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

• ChemBase编号: 384901
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2
• InChI: InChI=1S/C21H28N4O2S/c1-14-17-19(22-10-9-15-6-3-2-4-7-15)23-13-24-20(17)28-18(14)21(27)25-11-5-8-16(26)12-25/h6,13,16,26H,2-5,7-12H2,1H3,(H,22,23,24)
• InChIKey: GJSCZTACKFCANT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.86681
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.153554
• LogD (pH = 7.4): 3.155073
• Log P: 3.1550925
• 摩尔折射率: 114.9959 cm^3
• 极化性: 42.67538 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 3.79
• LOG S: -5.6
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5