3-(1H-indol-3-yl)-N-methyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)propanamide

• ChemBase编号: 487039
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(C(=O)CCc1c[nH]c2c1cccc2)C
• Canonical SMILES: CN(C(=O)CCc1c[nH]c2c1cccc2)Cc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C19H18N4O2S/c1-23(11-16-21-15-8-9-26-18(15)19(25)22-16)17(24)7-6-12-10-20-14-5-3-2-4-13(12)14/h2-5,8-10,20H,6-7,11H2,1H3,(H,21,22,25)
• InChIKey: NSUMGTWNMWJFNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-N-methyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)propanamide
• IUPAC传统名: 3-(1H-indol-3-yl)-N-methyl-N-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)propanamide
• 别名: 3-(1H-indol-3-yl)-N-methyl-N-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.967442
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1821792
• LogD (pH = 7.4): 2.172284
• Log P: 2.1823852
• 摩尔折射率: 102.3894 cm^3
• 极化性: 38.863007 Å^3
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.76
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 5