N,N-dimethyl-7-(2-phenoxyethanesulfonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 605421
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(N1Cc2c(c(ncn2)N(C)C)CC1)CCOc1ccccc1
• Canonical SMILES: CN(c1ncnc2c1CCN(C2)S(=O)(=O)CCOc1ccccc1)C
• InChI: InChI=1S/C17H22N4O3S/c1-20(2)17-15-8-9-21(12-16(15)18-13-19-17)25(22,23)11-10-24-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3
• InChIKey: BIEWWJSLHVOFCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-(2-phenoxyethanesulfonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-7-(2-phenoxyethanesulfonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-7-[(2-phenoxyethyl)sulfonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3134513
• LogD (pH = 7.4): 1.332912
• Log P: 1.333166
• 摩尔折射率: 97.3427 cm^3
• 极化性: 37.442337 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.54
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5