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

• ChemBase编号: 380593
• 分子式: C13H15ClN4O2S2
• 平均质量: 358.8668
• 单一同位素质量: 358.03249542
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: Clc1ccc(s1)S(=O)(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C13H15ClN4O2S2/c1-17(2)13-9-5-6-18(7-10(9)15-8-16-13)22(19,20)12-4-3-11(14)21-12/h3-4,8H,5-7H2,1-2H3
• InChIKey: STMPXJDLHAQYGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(5-chlorothiophen-2-yl)sulfonyl]-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(5-chlorothiophen-2-ylsulfonyl)-N,N-dimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(5-chloro-2-thienyl)sulfonyl]-N,N-dimethyl-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): 2.3482325
• LogD (pH = 7.4): 2.3676782
• Log P: 2.3679318
• 摩尔折射率: 87.0461 cm^3
• 极化性: 33.77212 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: 2.31
• LOG S: -3.79
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2