7-(4-fluoro-2-methylbenzenesulfonyl)-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 335767
• 分子式: C17H21FN4O2S
• 平均质量: 364.4376432
• 单一同位素质量: 364.13692515
• SMILES: S(=O)(=O)(N1Cc2c(c(nc(n2)C)N(C)C)CC1)c1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)S(=O)(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C17H21FN4O2S/c1-11-9-13(18)5-6-16(11)25(23,24)22-8-7-14-15(10-22)19-12(2)20-17(14)21(3)4/h5-6,9H,7-8,10H2,1-4H3
• InChIKey: XGDIKNKDJQHDET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9030309
• LogD (pH = 7.4): 3.08576
• Log P: 3.0886703
• 摩尔折射率: 96.6977 cm^3
• 极化性: 36.267445 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.21
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2