N-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-N-methyl-2-(phenoxymethyl)pyrimidine-5-carboxamide

• ChemBase编号: 747142
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(C(=O)N(C2Cc3c(C2)cccc3)C)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)COc1ccccc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H21N3O3/c1-25(17-11-15-7-5-6-8-16(15)12-17)22(27)19-13-23-20(24-21(19)26)14-28-18-9-3-2-4-10-18/h2-10,13,17H,11-12,14H2,1H3,(H,23,24,26)
• InChIKey: UWWAAYIFMVNYAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-N-methyl-2-(phenoxymethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-N-methyl-2-(phenoxymethyl)pyrimidine-5-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-N-methyl-2-(phenoxymethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.566455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3813677
• LogD (pH = 7.4): 4.381084
• Log P: 4.3813715
• 摩尔折射率: 106.8224 cm^3
• 极化性: 40.322582 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.15
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5