4-hydroxy-N-[2-(1H-indol-1-yl)ethyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide

• ChemBase编号: 737944
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(c(nc(nc1)COc1ccccc1)O)C(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: O=C(c1cnc(nc1O)COc1ccccc1)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C22H20N4O3/c27-21(23-11-13-26-12-10-16-6-4-5-9-19(16)26)18-14-24-20(25-22(18)28)15-29-17-7-2-1-3-8-17/h1-10,12,14H,11,13,15H2,(H,23,27)(H,24,25,28)
• InChIKey: YUSKJVRAWWHJAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[2-(1H-indol-1-yl)ethyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[2-(indol-1-yl)ethyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[2-(1H-indol-1-yl)ethyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.571642
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.2025557
• LogD (pH = 7.4): 4.2022758
• Log P: 4.2025595
• 摩尔折射率: 109.6505 cm^3
• 极化性: 42.570217 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.51
• LOG S: -5.03
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 7