4-[(furan-2-ylmethyl)amino]-5-methyl-N-(3-phenylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 635634
• 分子式: C22H22N4O2S
• 平均质量: 406.50068
• 单一同位素质量: 406.14634696
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccco1)NCCCc1ccccc1
• InChI: InChI=1S/C22H22N4O2S/c1-15-18-20(24-13-17-10-6-12-28-17)25-14-26-22(18)29-19(15)21(27)23-11-5-9-16-7-3-2-4-8-16/h2-4,6-8,10,12,14H,5,9,11,13H2,1H3,(H,23,27)(H,24,25,26)
• InChIKey: RFFKVRYSVNUHQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(furan-2-ylmethyl)amino]-5-methyl-N-(3-phenylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(furan-2-ylmethyl)amino]-5-methyl-N-(3-phenylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(2-furylmethyl)amino]-5-methyl-N-(3-phenylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.618511
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.321678
• LogD (pH = 7.4): 4.3230405
• Log P: 4.3230577
• 摩尔折射率: 116.2948 cm^3
• 极化性: 43.221973 Å^3
• 极化表面积: 80.05 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: 4
• 质子供体: 2
• Log P: 4.37
• LOG S: -6.48
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 8