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

• ChemBase编号: 525538
• 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(N(C)C)ccn1)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)c1nccc(n1)N(C)C)nc[nH]2)C
• InChI: InChI=1S/C20H31N7/c1-15(2)13-27-10-6-16-18(23-14-22-16)20(27)7-11-26(12-8-20)19-21-9-5-17(24-19)25(3)4/h5,9,14-15H,6-8,10-13H2,1-4H3,(H,22,23)
• InChIKey: FVTNVCIHBIAGMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0313611
• LogD (pH = 7.4): 1.4567827
• Log P: 2.4569864
• 摩尔折射率: 111.4168 cm^3
• 极化性: 41.148865 Å^3
• 极化表面积: 64.18 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: 1
• Log P: 3.57
• LOG S: -3.94
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 4