2-[1-(5-methyl-4-{methyl[2-(4-methylphenoxy)ethyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)piperidin-2-yl]ethan-1-ol

• ChemBase编号: 389834
• 分子式: C25H32N4O3S
• 平均质量: 468.61158
• 单一同位素质量: 468.2195119
• SMILES: c1(c(c2c(s1)ncnc2N(CCOc1ccc(cc1)C)C)C)C(=O)N1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1C(=O)c1sc2c(c1C)c(ncn2)N(CCOc1ccc(cc1)C)C
• InChI: InChI=1S/C25H32N4O3S/c1-17-7-9-20(10-8-17)32-15-13-28(3)23-21-18(2)22(33-24(21)27-16-26-23)25(31)29-12-5-4-6-19(29)11-14-30/h7-10,16,19,30H,4-6,11-15H2,1-3H3
• InChIKey: AABOSYBYCBQJDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.923278
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.3758497
• LogD (pH = 7.4): 4.3770237
• Log P: 4.377039
• 摩尔折射率: 133.0175 cm^3
• 极化性: 50.154045 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.27
• LOG S: -6.05
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 8