N-{1-[(1-methyl-1H-imidazol-2-yl)methyl]azepan-3-yl}-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase编号: 532077
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: n12c(=O)c(C(=O)NC3CN(Cc4n(ccn4)C)CCCC3)cnc1scc2
• Canonical SMILES: O=C(c1cnc2n(c1=O)ccs2)NC1CCCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C18H22N6O2S/c1-22-7-5-19-15(22)12-23-6-3-2-4-13(11-23)21-16(25)14-10-20-18-24(17(14)26)8-9-27-18/h5,7-10,13H,2-4,6,11-12H2,1H3,(H,21,25)
• InChIKey: UJHSYQNPEUTWFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(1-methyl-1H-imidazol-2-yl)methyl]azepan-3-yl}-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-{1-[(1-methylimidazol-2-yl)methyl]azepan-3-yl}-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• 别名: N-{1-[(1-methyl-1H-imidazol-2-yl)methyl]azepan-3-yl}-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.903267
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.64551044
• LogD (pH = 7.4): 0.58821535
• Log P: 0.72281367
• 摩尔折射率: 104.2309 cm^3
• 极化性: 39.80988 Å^3
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.41
• LOG S: -2.12
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 4