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

• ChemBase编号: 522010
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)sc(n2)N)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C17H17N5O2S/c1-10-11-4-2-3-5-12(11)16(24)22(20-10)9-15(23)21-7-6-13-14(8-21)25-17(18)19-13/h2-5H,6-9H2,1H3,(H2,18,19)
• InChIKey: RXOGEQHHYYFOGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.514476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5921692
• LogD (pH = 7.4): 0.61751086
• Log P: 0.6178443
• 摩尔折射率: 95.1038 cm^3
• 极化性: 35.087894 Å^3
• 极化表面积: 91.89 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: 0.23
• LOG S: -3.3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 2