3-({2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}methyl)-7-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 775637
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1Cc2c(nc(s2)N)CC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C17H18N4OS/c1-10-2-3-11-7-12(16(22)19-14(11)6-10)8-21-5-4-13-15(9-21)23-17(18)20-13/h2-3,6-7H,4-5,8-9H2,1H3,(H2,18,20)(H,19,22)
• InChIKey: TUJWGDPBSZGKIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}methyl)-7-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}methyl)-7-methyl-1H-quinolin-2-one
• 别名: 3-[(2-amino-6,7-dihydro[1,3]thiazolo[5,4-c]pyridin-5(4H)-yl)methyl]-7-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.559105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2703983
• LogD (pH = 7.4): 1.9512823
• Log P: 2.374831
• 摩尔折射率: 94.6896 cm^3
• 极化性: 34.499672 Å^3
• 极化表面积: 71.25 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: 2.19
• LOG S: -3.45
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 2