3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 447748
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)CCN1C[C@@H](O[C@@H](C1)C)C)C2
• Canonical SMILES: C[C@@H]1CN(CCC(=O)N2CCc3c(C2)nc([nH]3)c2cccnc2)C[C@@H](O1)C
• InChI: InChI=1S/C20H27N5O2/c1-14-11-24(12-15(2)27-14)8-6-19(26)25-9-5-17-18(13-25)23-20(22-17)16-4-3-7-21-10-16/h3-4,7,10,14-15H,5-6,8-9,11-13H2,1-2H3,(H,22,23)/t14-,15+
• InChIKey: SLOWHEOMYNIHOW-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• 别名: 5-{3-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]propanoyl}-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.44999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9266974
• LogD (pH = 7.4): -0.09258044
• Log P: 0.38598558
• 摩尔折射率: 113.5872 cm^3
• 极化性: 40.577084 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.71
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4