N-(1-benzylpyrrolidin-3-yl)-5-methyl-4-{[(5-methylfuran-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 851412
• 分子式: C25H27N5O2S
• 平均质量: 461.57918
• 单一同位素质量: 461.18854613
• SMILES: c1(c(c2c(s1)ncnc2NCc1oc(cc1)C)C)C(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: Cc1ccc(o1)CNc1ncnc2c1c(C)c(s2)C(=O)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C25H27N5O2S/c1-16-8-9-20(32-16)12-26-23-21-17(2)22(33-25(21)28-15-27-23)24(31)29-19-10-11-30(14-19)13-18-6-4-3-5-7-18/h3-9,15,19H,10-14H2,1-2H3,(H,29,31)(H,26,27,28)
• InChIKey: UAXSGEIMBCDJLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.704545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7265362
• LogD (pH = 7.4): 3.3798983
• Log P: 3.7562358
• 摩尔折射率: 132.6742 cm^3
• 极化性: 49.46602 Å^3
• 极化表面积: 83.29 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: 5
• 质子供体: 2
• Log P: 4.55
• LOG S: -6.05
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 7