5-{5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 783854
• 分子式: C22H35N7
• 平均质量: 397.5602
• 单一同位素质量: 397.29539416
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(Cc1cnc(nc1)NC(C)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)Cc1cnc(nc1)NC(C)C)nc[nH]2
• InChI: InChI=1S/C22H35N7/c1-4-5-9-29-10-6-19-20(26-16-25-19)22(29)7-11-28(12-8-22)15-18-13-23-21(24-14-18)27-17(2)3/h13-14,16-17H,4-12,15H2,1-3H3,(H,25,26)(H,23,24,27)
• InChIKey: UAOAFJXDGLMXMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.954198
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7749735
• LogD (pH = 7.4): 0.91304827
• Log P: 1.9135948
• 摩尔折射率: 120.2794 cm^3
• 极化性: 45.22241 Å^3
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.94
• LOG S: -2.75
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 7