4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methyl-N-[(3-methyloxetan-3-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 739089
• 分子式: C22H26N4O3S
• 平均质量: 426.53184
• 单一同位素质量: 426.17256171
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)NCC1(COC1)C
• Canonical SMILES: COc1cccc(c1)CCNc1ncnc2c1c(C)c(s2)C(=O)NCC1(C)COC1
• InChI: InChI=1S/C22H26N4O3S/c1-14-17-19(23-8-7-15-5-4-6-16(9-15)28-3)25-13-26-21(17)30-18(14)20(27)24-10-22(2)11-29-12-22/h4-6,9,13H,7-8,10-12H2,1-3H3,(H,24,27)(H,23,25,26)
• InChIKey: OHKGWFVPJWOHQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methyl-N-[(3-methyloxetan-3-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methyl-N-[(3-methyloxetan-3-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methyl-N-[(3-methyl-3-oxetanyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.62065
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1570017
• LogD (pH = 7.4): 3.1585438
• Log P: 3.1585634
• 摩尔折射率: 119.3351 cm^3
• 极化性: 44.711422 Å^3
• 极化表面积: 85.37 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: 2
• Log P: 2.94
• LOG S: -5.59
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 7