2-[(2-amino-6-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase编号: 422263
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(c1nc(nc(c1)NCCO)N)CC2
• Canonical SMILES: OCCNc1cc(nc(n1)N)N1CCC2(CC1)N(CC)CCc1c2nc[nH]1
• InChI: InChI=1S/C18H28N8O/c1-2-26-7-3-13-16(22-12-21-13)18(26)4-8-25(9-5-18)15-11-14(20-6-10-27)23-17(19)24-15/h11-12,27H,2-10H2,1H3,(H,21,22)(H3,19,20,23,24)
• InChIKey: KJTSTRJANGXRMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -3.4316275
• LogD (pH = 7.4): -0.68158174
• Log P: 0.009654937
• 摩尔折射率: 109.4926 cm^3
• 极化性: 39.248013 Å^3
• 极化表面积: 119.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.954366

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 1.47
• LOG S: -2.16
• 极化表面积: 119.22 Å^2
• 可自由旋转的化学键: 5