4-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-6-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 366530
• 分子式: C19H28N8O
• 平均质量: 384.47862
• 单一同位素质量: 384.23860756
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(c1nc(nc(c1)N1CCOCC1)N)CC2
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C19H28N8O/c1-25-5-2-14-17(22-13-21-14)19(25)3-6-26(7-4-19)15-12-16(24-18(20)23-15)27-8-10-28-11-9-27/h12-13H,2-11H2,1H3,(H,21,22)(H2,20,23,24)
• InChIKey: XGGREJVKADQMAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955584
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.3122287
• LogD (pH = 7.4): 0.2723251
• Log P: 0.75971425
• 摩尔折射率: 111.761 cm^3
• 极化性: 40.433807 Å^3
• 极化表面积: 99.43 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: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -2.54
• 极化表面积: 99.43 Å^2
• 可自由旋转的化学键: 2