3-methyl-4-[2-(3-methylphenyl)pyrimidin-5-yl]-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one

• ChemBase编号: 575130
• 分子式: C18H16N4OS
• 平均质量: 336.41084
• 单一同位素质量: 336.10448215
• SMILES: c12c(C(c3cnc(nc3)c3cc(ccc3)C)CC(=O)N1)c(ns2)C
• Canonical SMILES: O=C1Nc2snc(c2C(C1)c1cnc(nc1)c1cccc(c1)C)C
• InChI: InChI=1S/C18H16N4OS/c1-10-4-3-5-12(6-10)17-19-8-13(9-20-17)14-7-15(23)21-18-16(14)11(2)22-24-18/h3-6,8-9,14H,7H2,1-2H3,(H,21,23)
• InChIKey: CKOURMPWZJMBGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[2-(3-methylphenyl)pyrimidin-5-yl]-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• IUPAC传统名: 3-methyl-4-[2-(3-methylphenyl)pyrimidin-5-yl]-4H,5H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• 别名: 3-methyl-4-[2-(3-methylphenyl)pyrimidin-5-yl]-4,7-dihydroisothiazolo[5,4-b]pyridin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 10.226127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9763863
• LogD (pH = 7.4): 2.9763129
• Log P: 2.9769452
• 摩尔折射率: 105.6385 cm^3
• 极化性: 35.71157 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.95
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 2