1-[1'-(6-aminopyridine-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 490152
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1cnc(cc1)N)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(nc1)N)nc[nH]2
• InChI: InChI=1S/C19H24N6O2/c1-2-16(26)25-8-5-14-17(23-12-22-14)19(25)6-9-24(10-7-19)18(27)13-3-4-15(20)21-11-13/h3-4,11-12H,2,5-10H2,1H3,(H2,20,21)(H,22,23)
• InChIKey: FDIMRNULUDKEOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(6-aminopyridine-3-carbonyl)-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-aminopyridine-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 5-[(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2192893
• LogD (pH = 7.4): -0.5948934
• Log P: -0.579856
• 摩尔折射率: 102.5185 cm^3
• 极化性: 38.011963 Å^3
• 极化表面积: 108.21 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: -0.07
• LOG S: -3.14
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 2