4-methoxy-N-[2-({4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}amino)ethyl]benzene-1-sulfonamide

• ChemBase编号: 823912
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: [nH]1c(=O)c2c(nc1NCCNS(=O)(=O)c1ccc(cc1)OC)CNCC2
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCCNc1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C16H21N5O4S/c1-25-11-2-4-12(5-3-11)26(23,24)19-9-8-18-16-20-14-10-17-7-6-13(14)15(22)21-16/h2-5,17,19H,6-10H2,1H3,(H2,18,20,21,22)
• InChIKey: GYGHPXIYEPXCIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-[2-({4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}amino)ethyl]benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-[2-({4-oxo-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}amino)ethyl]benzenesulfonamide
• 别名: 4-methoxy-N-{2-[(4-oxo-3,4,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-yl)amino]ethyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.092608
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -3.26592
• LogD (pH = 7.4): -1.5510501
• Log P: -0.9552297
• 摩尔折射率: 96.9503 cm^3
• 极化性: 37.67356 Å^3
• 极化表面积: 120.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: 0.05
• LOG S: -3.32
• 极化表面积: 125.21 Å^2
• 可自由旋转的化学键: 6