N,N-dimethyl-7-(naphthalene-1-sulfonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 357102
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: S(=O)(=O)(N1Cc2c(c(ncn2)N(C)C)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: CN(c1ncnc2c1CCN(C2)S(=O)(=O)c1cccc2c1cccc2)C
• InChI: InChI=1S/C19H20N4O2S/c1-22(2)19-16-10-11-23(12-17(16)20-13-21-19)26(24,25)18-9-5-7-14-6-3-4-8-15(14)18/h3-9,13H,10-12H2,1-2H3
• InChIKey: PRANVPJAOWTADA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-(naphthalene-1-sulfonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-7-(naphthalene-1-sulfonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-7-(1-naphthylsulfonyl)-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): 2.6212301
• LogD (pH = 7.4): 2.6406763
• Log P: 2.64093
• 摩尔折射率: 103.2659 cm^3
• 极化性: 40.520412 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: 2.93
• LOG S: -4.39
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2