5-({5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

• ChemBase编号: 847763
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: O=c1nc2sccn2c(c1)C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C18H20N6O2S/c1-22-5-2-12-15(20-11-19-12)18(22)3-6-23(7-4-18)16(26)13-10-14(25)21-17-24(13)8-9-27-17/h8-11H,2-7H2,1H3,(H,19,20)
• InChIKey: OEAPMGFNBOLRHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• IUPAC传统名: 5-({5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• 别名: 5-[(5-methyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

理论计算性质

JChem

• Acid pKa: 12.955619
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.70273
• LogD (pH = 7.4): -0.60530376
• Log P: -0.4738371
• 摩尔折射率: 104.7678 cm^3
• 极化性: 39.09224 Å^3
• 极化表面积: 84.9 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.85
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 1