N-[2-(3-methoxyphenyl)ethyl]-5-methyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 404776
• 分子式: C22H26N4O3S
• 平均质量: 426.53184
• 单一同位素质量: 426.17256171
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2
• InChI: InChI=1S/C22H26N4O3S/c1-14-18-20(24-12-17-7-4-10-29-17)25-13-26-22(18)30-19(14)21(27)23-9-8-15-5-3-6-16(11-15)28-2/h3,5-6,11,13,17H,4,7-10,12H2,1-2H3,(H,23,27)(H,24,25,26)
• InChIKey: OMXDYHAYHBCOFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)ethyl]-5-methyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)ethyl]-5-methyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[2-(3-methoxyphenyl)ethyl]-5-methyl-4-[(tetrahydro-2-furanylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.625139
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.353195
• LogD (pH = 7.4): 3.3546684
• Log P: 3.3546872
• 摩尔折射率: 119.4082 cm^3
• 极化性: 44.785934 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: 3.75
• LOG S: -6.04
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 7