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

• ChemBase编号: 366374
• 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)N(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2)Cc1ccccc1
• InChI: InChI=1S/C22H26N4O3S/c1-15-18-20(23-12-17-8-5-11-29-17)24-14-25-21(18)30-19(15)22(28)26(9-10-27)13-16-6-3-2-4-7-16/h2-4,6-7,14,17,27H,5,8-13H2,1H3,(H,23,24,25)
• InChIKey: JNWXTRSSFJGPRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.568022
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7558053
• LogD (pH = 7.4): 2.757253
• Log P: 2.7572713
• 摩尔折射率: 119.379 cm^3
• 极化性: 44.729416 Å^3
• 极化表面积: 87.58 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: 3.15
• LOG S: -4.57
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 8