(2R)-2-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidine

• ChemBase编号: 427764
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)[C@@H]1NCCC1)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)[C@H]1CCCN1
• InChI: InChI=1S/C18H22N4O2/c1-24-13-6-4-12(5-7-13)17-20-14-8-10-22(11-16(14)21-17)18(23)15-3-2-9-19-15/h4-7,15,19H,2-3,8-11H2,1H3,(H,20,21)/t15-/m1/s1
• InChIKey: CQMAPXPPSYPTJX-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidine
• IUPAC传统名: (2R)-2-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidine
• 别名: 2-(4-methoxyphenyl)-5-D-prolyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.809033
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6393275
• LogD (pH = 7.4): -1.5334095
• Log P: 0.74646485
• 摩尔折射率: 101.5874 cm^3
• 极化性: 35.925888 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.62
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3