N-[1-(furan-2-yl)ethyl]-4-{[2-(1H-indol-3-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 460689
• 分子式: C24H23N5O2S
• 平均质量: 445.53672
• 单一同位素质量: 445.157246
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c[nH]c2c1cccc2)C)C(=O)NC(c1occc1)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCc1c[nH]c3c1cccc3)ncn2)NC(c1ccco1)C
• InChI: InChI=1S/C24H23N5O2S/c1-14-20-22(25-10-9-16-12-26-18-7-4-3-6-17(16)18)27-13-28-24(20)32-21(14)23(30)29-15(2)19-8-5-11-31-19/h3-8,11-13,15,26H,9-10H2,1-2H3,(H,29,30)(H,25,27,28)
• InChIKey: JNKHPOMLXBAFQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-4-{[2-(1H-indol-3-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[1-(furan-2-yl)ethyl]-4-{[2-(1H-indol-3-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[1-(2-furyl)ethyl]-4-{[2-(1H-indol-3-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.507858
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.392271
• LogD (pH = 7.4): 4.3938065
• Log P: 4.393826
• 摩尔折射率: 127.1991 cm^3
• 极化性: 48.338226 Å^3
• 极化表面积: 95.84 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: 4
• 质子供体: 3
• Log P: 4.81
• LOG S: -6.96
• 极化表面积: 95.84 Å^2
• 可自由旋转的化学键: 7