N4-methyl-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: 404913
• 分子式: C19H30N8
• 平均质量: 370.4951
• 单一同位素质量: 370.259343
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(c1nc(nc(c1)NC)N)CC2
• Canonical SMILES: CNc1cc(nc(n1)N)N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C19H30N8/c1-13(2)11-27-7-4-14-17(23-12-22-14)19(27)5-8-26(9-6-19)16-10-15(21-3)24-18(20)25-16/h10,12-13H,4-9,11H2,1-3H3,(H,22,23)(H3,20,21,24,25)
• InChIKey: HYDGHBATMIMXSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-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: N4-methyl-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)-N~4~-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 12.955385
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.4467108
• LogD (pH = 7.4): 0.38347465
• Log P: 1.5872521
• 摩尔折射率: 112.1959 cm^3
• 极化性: 40.44793 Å^3
• 极化表面积: 98.99 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: 3.12
• LOG S: -3.56
• 极化表面积: 98.99 Å^2
• 可自由旋转的化学键: 4