N-ethyl-3-methyl-N-(propan-2-yl)-5-[(2S)-2-[(pyridin-4-yl)amino]propoxy]benzamide

• ChemBase编号: 4930
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: O=C(N(CC)C(C)C)c1cc(cc(C)c1)OC[C@H](C)Nc1ccncc1
• Canonical SMILES: CCN(C(=O)c1cc(OC[C@@H](Nc2ccncc2)C)cc(c1)C)C(C)C
• InChI: InChI=1S/C21H29N3O2/c1-6-24(15(2)3)21(25)18-11-16(4)12-20(13-18)26-14-17(5)23-19-7-9-22-10-8-19/h7-13,15,17H,6,14H2,1-5H3,(H,22,23)/t17-/m0/s1
• InChIKey: JMPSZYHYDMQFEO-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-methyl-N-(propan-2-yl)-5-[(2S)-2-[(pyridin-4-yl)amino]propoxy]benzamide
• IUPAC传统名: N-ethyl-N-isopropyl-3-methyl-5-[(2S)-2-(pyridin-4-ylamino)propoxy]benzamide
• 别名: N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE

登记号

• PubChem SID: 99443750; 160968362
• PubChem CID: 9820034

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.247197
• LogD (pH = 7.4): 2.3719556
• Log P: 3.2305808
• 摩尔折射率: 106.8949 cm^3
• 极化性: 40.16428 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.84
• LOG S: -3.73
• 溶解度: 6.64e-02 g/l

详细说明

DrugBank - DB07279

Drug information: experimental