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

• ChemBase编号: 396956
• 分子式: C22H30N4O2S
• 平均质量: 414.5642
• 单一同位素质量: 414.20894722
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)N1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1C(=O)c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2
• InChI: InChI=1S/C22H30N4O2S/c1-15-18-20(23-11-10-16-7-3-2-4-8-16)24-14-25-21(18)29-19(15)22(28)26-12-6-5-9-17(26)13-27/h7,14,17,27H,2-6,8-13H2,1H3,(H,23,24,25)
• InChIKey: POLHNRRAANFUGO-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-2-yl]methanol
• IUPAC传统名: [1-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperidin-2-yl]methanol
• 别名: {1-[(4-{[2-(1-cyclohexen-1-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)carbonyl]-2-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.093852
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5981252
• LogD (pH = 7.4): 3.5996418
• Log P: 3.599661
• 摩尔折射率: 119.5969 cm^3
• 极化性: 44.513546 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 4.41
• LOG S: -5.59
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6