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

• ChemBase编号: 504043
• 分子式: C22H25N5OS
• 平均质量: 407.5318
• 单一同位素质量: 407.17798145
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c[nH]c2c1cccc2)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(NCCc1c[nH]c3c1cccc3)ncn2)CC
• InChI: InChI=1S/C22H25N5OS/c1-4-27(5-2)22(28)19-14(3)18-20(25-13-26-21(18)29-19)23-11-10-15-12-24-17-9-7-6-8-16(15)17/h6-9,12-13,24H,4-5,10-11H2,1-3H3,(H,23,25,26)
• InChIKey: SBJDZNRVDGJTMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-4-{[2-(1H-indol-3-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,N-diethyl-4-{[2-(1H-indol-3-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,N-diethyl-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: 17.156368
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1282835
• LogD (pH = 7.4): 4.129804
• Log P: 4.129823
• 摩尔折射率: 120.1707 cm^3
• 极化性: 45.570526 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 4.11
• LOG S: -5.76
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5