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

• ChemBase编号: 578401
• 分子式: C21H33N7
• 平均质量: 383.53362
• 单一同位素质量: 383.27974409
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(Cc1cnc(nc1)N(C)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)Cc1cnc(nc1)N(C)C)nc[nH]2)C
• InChI: InChI=1S/C21H33N7/c1-16(2)13-28-8-5-18-19(25-15-24-18)21(28)6-9-27(10-7-21)14-17-11-22-20(23-12-17)26(3)4/h11-12,15-16H,5-10,13-14H2,1-4H3,(H,24,25)
• InChIKey: VTZQRSJEDOEVQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955421
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9762971
• LogD (pH = 7.4): 0.700864
• Log P: 1.6958817
• 摩尔折射率: 115.2174 cm^3
• 极化性: 43.379513 Å^3
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.47
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 5