N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 711837
• 分子式: C20H16FN5O
• 平均质量: 361.3723432
• 单一同位素质量: 361.13388838
• SMILES: c1([nH]c2c(c1)cc(cc2)F)CN(C(=O)c1cnc(nc1)c1ccncc1)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)c1cnc(nc1)c1ccncc1)C
• InChI: InChI=1S/C20H16FN5O/c1-26(12-17-9-14-8-16(21)2-3-18(14)25-17)20(27)15-10-23-19(24-11-15)13-4-6-22-7-5-13/h2-11,25H,12H2,1H3
• InChIKey: PDRZTMRUQNOYBG-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-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.722325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2788355
• LogD (pH = 7.4): 2.280755
• Log P: 2.2807796
• 摩尔折射率: 110.6413 cm^3
• 极化性: 38.88006 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.78
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4