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

• ChemBase编号: 673713
• 分子式: C25H29N5O2S
• 平均质量: 463.59506
• 单一同位素质量: 463.20419619
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c[nH]c2c1cccc2)C)C(=O)N1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1C(=O)c1sc2c(c1C)c(NCCc1c[nH]c3c1cccc3)ncn2
• InChI: InChI=1S/C25H29N5O2S/c1-16-21-23(26-11-9-17-14-27-20-8-3-2-7-19(17)20)28-15-29-24(21)33-22(16)25(32)30-12-5-4-6-18(30)10-13-31/h2-3,7-8,14-15,18,27,31H,4-6,9-13H2,1H3,(H,26,28,29)
• InChIKey: YXMNYRUZBUTXDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-{[2-(1H-indol-3-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperidin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(4-{[2-(1H-indol-3-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperidin-2-yl]ethanol
• 别名: 2-{1-[(4-{[2-(1H-indol-3-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)carbonyl]-2-piperidinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.898601
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.6946616
• LogD (pH = 7.4): 3.6961792
• Log P: 3.6961985
• 摩尔折射率: 133.6434 cm^3
• 极化性: 50.98193 Å^3
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.97
• LOG S: -6.41
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 7