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

• ChemBase编号: 456317
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S(=O)(=O)(c1ccc(cc1)OC)NCCNc1c2c(ncn1)CNCC2
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCCNc1ncnc2c1CCNC2
• InChI: InChI=1S/C16H21N5O3S/c1-24-12-2-4-13(5-3-12)25(22,23)21-9-8-18-16-14-6-7-17-10-15(14)19-11-20-16/h2-5,11,17,21H,6-10H2,1H3,(H,18,19,20)
• InChIKey: LMLPEVUGAYOUGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.450647
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.0173533
• LogD (pH = 7.4): -0.30126706
• Log P: 0.2704368
• 摩尔折射率: 96.8718 cm^3
• 极化性: 37.02635 Å^3
• 极化表面积: 105.24 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: 3
• Log P: 1.0
• LOG S: -1.7
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6