2,3-dimethyl-6-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 766289
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: n12c(sc(c2C)C)ncc(c1=O)C(=O)N1Cc2c(c(=O)[nH]c(n2)C)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(=O)[nH]1)C(=O)c1cnc2n(c1=O)c(C)c(s2)C
• InChI: InChI=1S/C17H17N5O3S/c1-8-9(2)26-17-18-6-12(16(25)22(8)17)15(24)21-5-4-11-13(7-21)19-10(3)20-14(11)23/h6H,4-5,7H2,1-3H3,(H,19,20,23)
• InChIKey: BCQBACHXSYSKEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 2,3-dimethyl-6-{2-methyl-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 7-[(2,3-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-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: 9.222159
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3176862
• LogD (pH = 7.4): -0.32335648
• Log P: -0.31760976
• 摩尔折射率: 100.1267 cm^3
• 极化性: 36.65127 Å^3
• 极化表面积: 94.44 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: -0.93
• LOG S: -2.42
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 1