2-(dimethylamino)-7-[(3-methylthiophen-2-yl)sulfonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 668402
• 分子式: C14H18N4O3S2
• 平均质量: 354.44772
• 单一同位素质量: 354.08203246
• SMILES: S(=O)(=O)(c1c(ccs1)C)N1Cc2c(c(=O)[nH]c(n2)N(C)C)CC1
• Canonical SMILES: CN(c1nc2CN(CCc2c(=O)[nH]1)S(=O)(=O)c1sccc1C)C
• InChI: InChI=1S/C14H18N4O3S2/c1-9-5-7-22-13(9)23(20,21)18-6-4-10-11(8-18)15-14(17(2)3)16-12(10)19/h5,7H,4,6,8H2,1-3H3,(H,15,16,19)
• InChIKey: BYXPCGGNXKARBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-[(3-methylthiophen-2-yl)sulfonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-(3-methylthiophen-2-ylsulfonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-7-[(3-methyl-2-thienyl)sulfonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.00575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81331056
• LogD (pH = 7.4): 0.826609
• Log P: 0.8363681
• 摩尔折射率: 89.261 cm^3
• 极化性: 34.112057 Å^3
• 极化表面积: 82.08 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: 1
• Log P: 1.68
• LOG S: -3.22
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2