4-[7-(2,6-difluorobenzenesulfonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine

• ChemBase编号: 389417
• 分子式: C17H18F2N4O3S
• 平均质量: 396.4116264
• 单一同位素质量: 396.1067679
• SMILES: S(=O)(=O)(N1Cc2c(c(N3CCOCC3)ncn2)CC1)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1S(=O)(=O)N1CCc2c(C1)ncnc2N1CCOCC1)F
• InChI: InChI=1S/C17H18F2N4O3S/c18-13-2-1-3-14(19)16(13)27(24,25)23-5-4-12-15(10-23)20-11-21-17(12)22-6-8-26-9-7-22/h1-3,11H,4-10H2
• InChIKey: YAMGMPJDLKUEJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(2,6-difluorobenzenesulfonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[7-(2,6-difluorobenzenesulfonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 7-[(2,6-difluorophenyl)sulfonyl]-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.702463
• LogD (pH = 7.4): 1.7181529
• Log P: 1.7183567
• 摩尔折射率: 96.323 cm^3
• 极化性: 36.215168 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.42
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 2