N-(1-benzylpyrrolidin-3-yl)-4-[(furan-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 734252
• 分子式: C24H25N5O2S
• 平均质量: 447.5526
• 单一同位素质量: 447.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccco1)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C24H25N5O2S/c1-16-20-22(25-12-19-8-5-11-31-19)26-15-27-24(20)32-21(16)23(30)28-18-9-10-29(14-18)13-17-6-3-2-4-7-17/h2-8,11,15,18H,9-10,12-14H2,1H3,(H,28,30)(H,25,26,27)
• InChIKey: BOCGEDRTGDZFAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpyrrolidin-3-yl)-4-[(furan-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(1-benzylpyrrolidin-3-yl)-4-[(furan-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(1-benzyl-3-pyrrolidinyl)-4-[(2-furylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.704567
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5269748
• LogD (pH = 7.4): 3.180337
• Log P: 3.5566745
• 摩尔折射率: 127.5245 cm^3
• 极化性: 47.7018 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: 4.06
• LOG S: -5.31
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 7