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

• ChemBase编号: 476717
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(C(=O)N(C2Cc3c(C2)cccc3)CCC)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: CCCN(C(=O)c1cnc(nc1O)c1ccccn1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H22N4O2/c1-2-11-26(17-12-15-7-3-4-8-16(15)13-17)22(28)18-14-24-20(25-21(18)27)19-9-5-6-10-23-19/h3-10,14,17H,2,11-13H2,1H3,(H,24,25,27)
• InChIKey: JKWOHDJZEHDAJJ-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-propyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-N-propyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-N-propyl-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.609643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.732875
• LogD (pH = 7.4): 4.73265
• Log P: 4.7329106
• 摩尔折射率: 118.3907 cm^3
• 极化性: 41.284336 Å^3
• 极化表面积: 79.21 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: 2.83
• LOG S: -4.35
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5