4-[(furan-2-ylmethyl)amino]-5-methyl-N-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 611605
• 分子式: C21H20N4O2S
• 平均质量: 392.4741
• 单一同位素质量: 392.1306969
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)N[C@@H](c1ccccc1)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccco1)N[C@@H](c1ccccc1)C
• InChI: InChI=1S/C21H20N4O2S/c1-13-17-19(22-11-16-9-6-10-27-16)23-12-24-21(17)28-18(13)20(26)25-14(2)15-7-4-3-5-8-15/h3-10,12,14H,11H2,1-2H3,(H,25,26)(H,22,23,24)/t14-/m1/s1
• InChIKey: MSJCJLKVUXNPOG-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(furan-2-ylmethyl)amino]-5-methyl-N-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(furan-2-ylmethyl)amino]-5-methyl-N-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(2-furylmethyl)amino]-5-methyl-N-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 4.17
• LOG S: -5.94

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.6977625
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0050287
• LogD (pH = 7.4): 4.006386
• Log P: 4.006403
• 摩尔折射率: 111.3576 cm^3
• 极化性: 41.38037 Å^3
• 极化表面积: 80.05 Å^2