N,4-dimethyl-6-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]pyrimidin-2-amine

• ChemBase编号: 819338
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(c1nc(nc(c1)C)NC)CC2
• Canonical SMILES: CNc1nc(cc(n1)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C20H31N7/c1-14(2)12-27-8-5-16-18(23-13-22-16)20(27)6-9-26(10-7-20)17-11-15(3)24-19(21-4)25-17/h11,13-14H,5-10,12H2,1-4H3,(H,22,23)(H,21,24,25)
• InChIKey: LRVQSHYBUJOUMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-6-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]pyrimidin-2-amine
• IUPAC传统名: N,4-dimethyl-6-[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]pyrimidin-2-amine
• 别名: 4-(5-isobutyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-N,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.955383
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4595335
• LogD (pH = 7.4): 0.32435724
• Log P: 1.9530908
• 摩尔折射率: 111.7735 cm^3
• 极化性: 41.07137 Å^3
• 极化表面积: 72.97 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: 2
• Log P: 1.73
• LOG S: -2.36
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 4