1-(4-{[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 749585
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c12c(nc(nc1NCCc1nc(c(s1)C)C)C)CN(C(=O)C)CC2
• Canonical SMILES: Cc1nc(NCCc2sc(c(n2)C)C)c2c(n1)CN(CC2)C(=O)C
• InChI: InChI=1S/C17H23N5OS/c1-10-11(2)24-16(19-10)5-7-18-17-14-6-8-22(13(4)23)9-15(14)20-12(3)21-17/h5-9H2,1-4H3,(H,18,20,21)
• InChIKey: ZJBMKAIJJZUPPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.482407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.491488
• LogD (pH = 7.4): 1.7114683
• Log P: 1.7150803
• 摩尔折射率: 96.9505 cm^3
• 极化性: 35.646053 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.45
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4