1-[1'-(6-aminopyrimidin-4-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one

• ChemBase编号: 856270
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(c1cc(ncn1)N)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)c1ncnc(c1)N)nc[nH]2
• InChI: InChI=1S/C17H23N7O2/c1-26-9-15(25)24-5-2-12-16(22-10-19-12)17(24)3-6-23(7-4-17)14-8-13(18)20-11-21-14/h8,10-11H,2-7,9H2,1H3,(H,19,22)(H2,18,20,21)
• InChIKey: RQDROTHNONGUDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(6-aminopyrimidin-4-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[1'-(6-aminopyrimidin-4-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 6-[5-(methoxyacetyl)-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: 12.349957
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7492874
• LogD (pH = 7.4): -0.98517865
• Log P: -0.7558424
• 摩尔折射率: 99.0365 cm^3
• 极化性: 36.1365 Å^3
• 极化表面积: 113.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.81
• 极化表面积: 113.26 Å^2
• 可自由旋转的化学键: 3