4-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}pyridin-2-yl)morpholine

• ChemBase编号: 552514
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: S(=O)(=O)(N1Cc2c([nH]cn2)CC1)c1cnc(N2CCOCC2)cc1
• Canonical SMILES: O=S(=O)(N1CCc2c(C1)nc[nH]2)c1ccc(nc1)N1CCOCC1
• InChI: InChI=1S/C15H19N5O3S/c21-24(22,20-4-3-13-14(10-20)18-11-17-13)12-1-2-15(16-9-12)19-5-7-23-8-6-19/h1-2,9,11H,3-8,10H2,(H,17,18)
• InChIKey: FJAWMJSGIVMNPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}pyridin-2-yl)morpholine
• IUPAC传统名: 4-(5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}pyridin-2-yl)morpholine
• 别名: 5-[(6-morpholin-4-ylpyridin-3-yl)sulfonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.431983
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8095378
• LogD (pH = 7.4): -0.30435094
• Log P: -0.2883796
• 摩尔折射率: 90.0117 cm^3
• 极化性: 34.458256 Å^3
• 极化表面积: 91.42 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: 5
• 质子供体: 1
• Log P: -0.09
• LOG S: -1.67
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 2