N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase编号: 827584
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)c1cnc(nc1)NCC)F
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1cc(F)cc2c1[nH]c(c2C)CC
• InChI: InChI=1S/C19H22FN5O/c1-4-16-11(3)15-7-14(20)6-12(17(15)25-16)8-22-18(26)13-9-23-19(21-5-2)24-10-13/h6-7,9-10,25H,4-5,8H2,1-3H3,(H,22,26)(H,21,23,24)
• InChIKey: AZIBNZURUHJRSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.8337765
• LogD (pH = 7.4): 2.8338647
• Log P: 2.8338661
• 摩尔折射率: 102.2162 cm^3
• 极化性: 37.852768 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.628977
• 质子受体: 4
• 质子供体: 3

Provided by Chembridge

• Log P: 2.99
• LOG S: -4.34
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 3