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

• ChemBase编号: 561548
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1cc(N)ccn1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1nccc(c1)N)nc[nH]2
• InChI: InChI=1S/C19H24N6O3/c1-28-11-16(26)25-7-3-14-17(23-12-22-14)19(25)4-8-24(9-5-19)18(27)15-10-13(20)2-6-21-15/h2,6,10,12H,3-5,7-9,11H2,1H3,(H2,20,21)(H,22,23)
• InChIKey: QNLVNYVYHDNBOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2113223
• LogD (pH = 7.4): -1.6765397
• Log P: -1.6631206
• 摩尔折射率: 103.6595 cm^3
• 极化性: 38.738785 Å^3
• 极化表面积: 117.44 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: -0.99
• LOG S: -2.47
• 极化表面积: 117.44 Å^2
• 可自由旋转的化学键: 3