N-[furan-2-yl(phenyl)methyl]-5-methyl-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 470614
• 分子式: C26H23N5O2S
• 平均质量: 469.55812
• 单一同位素质量: 469.157246
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ncccc1)C)C(=O)NC(c1occc1)c1ccccc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCc1ccccn1)ncn2)NC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C26H23N5O2S/c1-17-21-24(28-14-12-19-10-5-6-13-27-19)29-16-30-26(21)34-23(17)25(32)31-22(20-11-7-15-33-20)18-8-3-2-4-9-18/h2-11,13,15-16,22H,12,14H2,1H3,(H,31,32)(H,28,29,30)
• InChIKey: NUAVZFREFUSOJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[furan-2-yl(phenyl)methyl]-5-methyl-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[furan-2-yl(phenyl)methyl]-5-methyl-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[2-furyl(phenyl)methyl]-5-methyl-4-{[2-(2-pyridinyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4662
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.2257876
• LogD (pH = 7.4): 4.4705615
• Log P: 4.47488
• 摩尔折射率: 133.2419 cm^3
• 极化性: 49.99335 Å^3
• 极化表面积: 92.94 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: 4.36
• LOG S: -7.37
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 8