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

• ChemBase编号: 554340
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1nc(nc(c1)OC)N)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1cc(OC)nc(n1)N)nc[nH]2
• InChI: InChI=1S/C18H25N7O2/c1-3-15(26)25-7-4-12-16(21-11-20-12)18(25)5-8-24(9-6-18)13-10-14(27-2)23-17(19)22-13/h10-11H,3-9H2,1-2H3,(H,20,21)(H2,19,22,23)
• InChIKey: IUOQJRVNZGXGCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(2-amino-6-methoxypyrimidin-4-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(2-amino-6-methoxypyrimidin-4-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 4-methoxy-6-(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.349932
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1384026
• LogD (pH = 7.4): 0.5071552
• Log P: 0.6399298
• 摩尔折射率: 103.6192 cm^3
• 极化性: 37.959343 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: 1.11
• LOG S: -2.86
• 极化表面积: 113.26 Å^2
• 可自由旋转的化学键: 3