3-{5-[(2S)-1-methanesulfonylpyrrolidine-2-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine

• ChemBase编号: 795535
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S(=O)(=O)(N1[C@H](C(=O)N2Cc3nc([nH]c3CC2)c2cnccc2)CCC1)C
• Canonical SMILES: O=C([C@@H]1CCCN1S(=O)(=O)C)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C17H21N5O3S/c1-26(24,25)22-8-3-5-15(22)17(23)21-9-6-13-14(11-21)20-16(19-13)12-4-2-7-18-10-12/h2,4,7,10,15H,3,5-6,8-9,11H2,1H3,(H,19,20)/t15-/m0/s1
• InChIKey: DQWAQNBGWIUMCP-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2S)-1-methanesulfonylpyrrolidine-2-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine
• IUPAC传统名: 3-{5-[(2S)-1-methanesulfonylpyrrolidine-2-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine
• 别名: 5-[1-(methylsulfonyl)-L-prolyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.449901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2950068
• LogD (pH = 7.4): -1.128616
• Log P: -1.1259898
• 摩尔折射率: 106.1342 cm^3
• 极化性: 38.188656 Å^3
• 极化表面积: 99.26 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: -0.13
• LOG S: -3.14
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 2