4-{[2-(1H-indol-3-yl)ethyl]amino}-5-methyl-N-[2-(propan-2-yloxy)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 485483
• 分子式: C23H27N5O2S
• 平均质量: 437.55778
• 单一同位素质量: 437.18854613
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c[nH]c2c1cccc2)C)C(=O)NCCOC(C)C
• Canonical SMILES: CC(OCCNC(=O)c1sc2c(c1C)c(NCCc1c[nH]c3c1cccc3)ncn2)C
• InChI: InChI=1S/C23H27N5O2S/c1-14(2)30-11-10-25-22(29)20-15(3)19-21(27-13-28-23(19)31-20)24-9-8-16-12-26-18-7-5-4-6-17(16)18/h4-7,12-14,26H,8-11H2,1-3H3,(H,25,29)(H,24,27,28)
• InChIKey: VHMDUYANUCYTRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.597461
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.917378
• LogD (pH = 7.4): 3.9189193
• Log P: 3.9189389
• 摩尔折射率: 125.9877 cm^3
• 极化性: 48.09993 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.26
• LOG S: -6.74
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 8