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

• ChemBase编号: 666045
• 分子式: C16H15N5O2S
• 平均质量: 341.3876
• 单一同位素质量: 341.09464575
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1cc3nc(sc3cc1)N)CC2
• Canonical SMILES: Nc1sc2c(n1)cc(cc2)C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C16H15N5O2S/c1-8-18-12-7-21(5-4-10(12)14(22)19-8)15(23)9-2-3-13-11(6-9)20-16(17)24-13/h2-3,6H,4-5,7H2,1H3,(H2,17,20)(H,18,19,22)
• InChIKey: GTPHBUYJMLDGPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-amino-1,3-benzothiazole-5-carbonyl)-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(2-amino-1,3-benzothiazole-5-carbonyl)-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(2-amino-1,3-benzothiazol-5-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: 9.22216
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3477342
• LogD (pH = 7.4): 0.34764335
• Log P: 0.3534617
• 摩尔折射率: 91.2509 cm^3
• 极化性: 34.585213 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: 0.08
• LOG S: -3.07
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 1