2-{[methyl({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)amino]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 793475
• 分子式: C15H14N4O3S
• 平均质量: 330.36166
• 单一同位素质量: 330.07866133
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(Cc1c(C(=O)O)cccn1)C
• Canonical SMILES: CN(Cc1nc2ccsc2c(=O)[nH]1)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C15H14N4O3S/c1-19(7-11-9(15(21)22)3-2-5-16-11)8-12-17-10-4-6-23-13(10)14(20)18-12/h2-6H,7-8H2,1H3,(H,21,22)(H,17,18,20)
• InChIKey: XKAKUWMLZIZJNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[methyl({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)amino]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[methyl({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)amino]methyl}pyridine-3-carboxylic acid
• 别名: 2-({methyl[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]amino}methyl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.2195568
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.075943
• LogD (pH = 7.4): -2.4880612
• Log P: -0.5488982
• 摩尔折射率: 86.8985 cm^3
• 极化性: 31.822388 Å^3
• 极化表面积: 94.89 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: 6
• 质子供体: 2
• Log P: 0.08
• LOG S: -2.99
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5