1-[1'-(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: 525690
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1cc(ncn1)OC)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1ncnc(c1)OC)nc[nH]2
• InChI: InChI=1S/C18H24N6O2/c1-3-16(25)24-7-4-13-17(22-11-19-13)18(24)5-8-23(9-6-18)14-10-15(26-2)21-12-20-14/h10-12H,3-9H2,1-2H3,(H,19,22)
• InChIKey: MLOIJLRHZMOILQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(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'-(6-methoxypyrimidin-4-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-(6-methoxypyrimidin-4-yl)-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.26527047
• LogD (pH = 7.4): 0.7770148
• Log P: 0.7900697
• 摩尔折射率: 98.9728 cm^3
• 极化性: 36.803467 Å^3
• 极化表面积: 87.24 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: 1
• Log P: 1.0
• LOG S: -2.65
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 3