N-[(5-fluoro-1H-indol-2-yl)methyl]-4-hydroxy-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 720666
• 分子式: C20H16FN5O2
• 平均质量: 377.3717432
• 单一同位素质量: 377.128803
• SMILES: c1(C(=O)N(Cc2[nH]c3c(c2)cc(cc3)F)C)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)c1cnc(nc1O)c1cccnc1)C
• InChI: InChI=1S/C20H16FN5O2/c1-26(11-15-8-13-7-14(21)4-5-17(13)24-15)20(28)16-10-23-18(25-19(16)27)12-3-2-6-22-9-12/h2-10,24H,11H2,1H3,(H,23,25,27)
• InChIKey: RXWNQMPJZXBZHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-4-hydroxy-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-4-hydroxy-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-4-hydroxy-N-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.74076
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2697277
• LogD (pH = 7.4): 3.2774086
• Log P: 3.277704
• 摩尔折射率: 112.9357 cm^3
• 极化性: 39.496765 Å^3
• 极化表面积: 95.0 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: 2
• Log P: 1.3
• LOG S: -3.06
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4