N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2-(morpholine-4-carbonyl)pyridin-4-amine

• ChemBase编号: 547246
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1([nH]c2c(c1)cc(cc2)F)CN(c1cc(C(=O)N2CCOCC2)ncc1)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(c1ccnc(c1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C20H21FN4O2/c1-24(13-16-11-14-10-15(21)2-3-18(14)23-16)17-4-5-22-19(12-17)20(26)25-6-8-27-9-7-25/h2-5,10-12,23H,6-9,13H2,1H3
• InChIKey: ZJOSVKAISCDQCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2-(morpholine-4-carbonyl)pyridin-4-amine
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2-(morpholine-4-carbonyl)pyridin-4-amine
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2-(4-morpholinylcarbonyl)-4-pyridinamine

理论计算性质

JChem

• Acid pKa: 15.724816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1597993
• LogD (pH = 7.4): 2.2141552
• Log P: 2.2148976
• 摩尔折射率: 101.697 cm^3
• 极化性: 38.86612 Å^3
• 极化表面积: 61.46 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: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.32
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4