N-benzyl-4-{[(1-ethylpyrrolidin-2-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 492554
• 分子式: C22H27N5OS
• 平均质量: 409.54768
• 单一同位素质量: 409.19363151
• SMILES: c1(c(c2c(s1)ncnc2NCC1N(CCC1)CC)C)C(=O)NCc1ccccc1
• Canonical SMILES: CCN1CCCC1CNc1ncnc2c1c(C)c(s2)C(=O)NCc1ccccc1
• InChI: InChI=1S/C22H27N5OS/c1-3-27-11-7-10-17(27)13-23-20-18-15(2)19(29-22(18)26-14-25-20)21(28)24-12-16-8-5-4-6-9-16/h4-6,8-9,14,17H,3,7,10-13H2,1-2H3,(H,24,28)(H,23,25,26)
• InChIKey: FYBHQAODWGTILU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-{[(1-ethylpyrrolidin-2-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-benzyl-4-{[(1-ethylpyrrolidin-2-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-benzyl-4-{[(1-ethyl-2-pyrrolidinyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.59981
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4137966
• LogD (pH = 7.4): 1.9773114
• Log P: 3.6461253
• 摩尔折射率: 119.9142 cm^3
• 极化性: 44.923096 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 4.63
• LOG S: -4.7
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6