3-(2-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-2-oxoethyl)-4,6-dimethyl-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 476366
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c12c(nc(s1)N)CCN(C(=O)CC1C(=O)Nc3c1c(cc(c3)C)C)C2
• Canonical SMILES: Cc1cc(C)c2c(c1)NC(=O)C2CC(=O)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C18H20N4O2S/c1-9-5-10(2)16-11(17(24)20-13(16)6-9)7-15(23)22-4-3-12-14(8-22)25-18(19)21-12/h5-6,11H,3-4,7-8H2,1-2H3,(H2,19,21)(H,20,24)
• InChIKey: YYNSJVPIPSAASC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-2-oxoethyl)-4,6-dimethyl-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-(2-{2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-2-oxoethyl)-4,6-dimethyl-1,3-dihydroindol-2-one
• 别名: 3-[2-(2-amino-6,7-dihydro[1,3]thiazolo[5,4-c]pyridin-5(4H)-yl)-2-oxoethyl]-4,6-dimethyl-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 12.829164
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8216814
• LogD (pH = 7.4): 1.8470219
• Log P: 1.8473569
• 摩尔折射率: 98.6344 cm^3
• 极化性: 36.23362 Å^3
• 极化表面积: 88.32 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: 3
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.58
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 2