7-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 655488
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1cc3c(nc(s3)N)c(c1)C)CC2
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C17H17N5O2S/c1-8-5-10(6-13-14(8)21-17(18)25-13)16(24)22-4-3-11-12(7-22)19-9(2)20-15(11)23/h5-6H,3-4,7H2,1-2H3,(H2,18,21)(H,19,20,23)
• InChIKey: ANNAHLRPXYRMIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.222166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8351209
• LogD (pH = 7.4): 0.8607215
• Log P: 0.8668831
• 摩尔折射率: 96.2921 cm^3
• 极化性: 36.3438 Å^3
• 极化表面积: 100.68 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: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.25
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 1