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

• ChemBase编号: 776027
• 分子式: C15H21N7
• 平均质量: 299.37414
• 单一同位素质量: 299.18584371
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(c1nc(ccn1)N)CC2
• Canonical SMILES: Nc1ccnc(n1)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C15H21N7/c1-21-7-3-11-13(19-10-18-11)15(21)4-8-22(9-5-15)14-17-6-2-12(16)20-14/h2,6,10H,3-5,7-9H2,1H3,(H,18,19)(H2,16,17,20)
• InChIKey: JTCVAESNCVWMDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955621
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5083394
• LogD (pH = 7.4): -0.19368394
• Log P: 0.27571332
• 摩尔折射率: 87.9444 cm^3
• 极化性: 31.950731 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -1.5
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 1