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

• ChemBase编号: 729313
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1cc(ncn1)N)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1ncnc(c1)N)nc[nH]2
• InChI: InChI=1S/C17H23N7O/c1-2-15(25)24-6-3-12-16(22-10-19-12)17(24)4-7-23(8-5-17)14-9-13(18)20-11-21-14/h9-11H,2-8H2,1H3,(H,19,22)(H2,18,20,21)
• InChIKey: SLHDIPPAIZBBME-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]propan-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]propan-1-one
• 别名: 6-(5-propionyl-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: 12.349977
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8746455
• LogD (pH = 7.4): -0.11052208
• Log P: 0.11881503
• 摩尔折射率: 97.21 cm^3
• 极化性: 35.412247 Å^3
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.24
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 2