N-benzyl-N-(cyclobutylmethyl)-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 475771
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(C(=O)N(Cc2ccccc2)CC2CCC2)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N(Cc1ccccc1)CC1CCC1)c1cccnc1
• InChI: InChI=1S/C22H22N4O2/c27-21-19(13-24-20(25-21)18-10-5-11-23-12-18)22(28)26(15-17-8-4-9-17)14-16-6-2-1-3-7-16/h1-3,5-7,10-13,17H,4,8-9,14-15H2,(H,24,25,27)
• InChIKey: SKQKJPWQZSPCPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(cyclobutylmethyl)-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-benzyl-N-(cyclobutylmethyl)-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-benzyl-N-(cyclobutylmethyl)-4-hydroxy-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.738567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.30163
• LogD (pH = 7.4): 4.3093095
• Log P: 4.3096056
• 摩尔折射率: 118.2983 cm^3
• 极化性: 41.278492 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.24
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 6