(2R)-2-amino-1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-phenylpropan-1-one

• ChemBase编号: 418671
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)[C@@H](Cc1ccccc1)N)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)[C@@H](Cc1ccccc1)N
• InChI: InChI=1S/C22H24N4O2/c1-28-17-9-5-8-16(13-17)21-24-19-10-11-26(14-20(19)25-21)22(27)18(23)12-15-6-3-2-4-7-15/h2-9,13,18H,10-12,14,23H2,1H3,(H,24,25)/t18-/m1/s1
• InChIKey: FTOCXCKTVKQWNG-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-phenylpropan-1-one
• IUPAC传统名: (2R)-2-amino-1-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-phenylpropan-1-one
• 别名: (2R)-1-[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-1-oxo-3-phenylpropan-2-amine

理论计算性质

JChem

• Acid pKa: 11.679255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.60376626
• LogD (pH = 7.4): 1.3029401
• Log P: 2.0037868
• 摩尔折射率: 118.6394 cm^3
• 极化性: 42.578094 Å^3
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.5
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 5