6-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]pyrimidine-2,4-diamine

• ChemBase编号: 412182
• 分子式: C18H28N8
• 平均质量: 356.46852
• 单一同位素质量: 356.24369294
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(c1nc(nc(c1)N)N)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)c1cc(N)nc(n1)N)nc[nH]2)C
• InChI: InChI=1S/C18H28N8/c1-12(2)10-26-6-3-13-16(22-11-21-13)18(26)4-7-25(8-5-18)15-9-14(19)23-17(20)24-15/h9,11-12H,3-8,10H2,1-2H3,(H,21,22)(H4,19,20,23,24)
• InChIKey: RXWFRIUAFWHHFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[5-(2-methylpropyl)-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-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]pyrimidine-2,4-diamine
• 别名: 6-(5-isobutyl-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): -2.802402
• LogD (pH = 7.4): 0.05581757
• Log P: 1.2855481
• 摩尔折射率: 106.7025 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.22
• LOG S: -1.83
• 极化表面积: 112.98 Å^2
• 可自由旋转的化学键: 3