6-{5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyrimidine-2,4-diamine

• ChemBase编号: 426812
• 分子式: C18H28N8
• 平均质量: 356.46852
• 单一同位素质量: 356.24369294
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(c1nc(nc(c1)N)N)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)c1cc(N)nc(n1)N)nc[nH]2
• InChI: InChI=1S/C18H28N8/c1-2-3-7-26-8-4-13-16(22-12-21-13)18(26)5-9-25(10-6-18)15-11-14(19)23-17(20)24-15/h11-12H,2-10H2,1H3,(H,21,22)(H4,19,20,23,24)
• InChIKey: DBIRIAFMIWWAGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-{5-butyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyrimidine-2,4-diamine
• 别名: 6-(5-butyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 12.955387
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.6067264
• LogD (pH = 7.4): 0.252735
• Log P: 1.3651439
• 摩尔折射率: 106.8319 cm^3
• 极化性: 38.609222 Å^3
• 极化表面积: 112.98 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: 4
• 质子供体: 3
• Log P: 1.41
• LOG S: -2.0
• 极化表面积: 112.98 Å^2
• 可自由旋转的化学键: 4