7-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 674181
• 分子式: C15H14N4O3S2
• 平均质量: 362.42666
• 单一同位素质量: 362.05073233
• SMILES: S(=O)(=O)(N1Cc2c(c(=O)[nH]cn2)CC1)c1cc2sc(nc2cc1)C
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)S(=O)(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C15H14N4O3S2/c1-9-18-12-3-2-10(6-14(12)23-9)24(21,22)19-5-4-11-13(7-19)16-8-17-15(11)20/h2-3,6,8H,4-5,7H2,1H3,(H,16,17,20)
• InChIKey: VRMGVSXMVRYMNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(2-methyl-1,3-benzothiazol-6-ylsulfonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.364621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32753024
• LogD (pH = 7.4): 0.32374102
• Log P: 0.32789415
• 摩尔折射率: 90.1069 cm^3
• 极化性: 35.847973 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.96
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 1