N-(3-hydroxypropyl)-2-methyl-4-phenyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 731309
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(C(=O)N(Cc2ccncc2)CCCO)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: OCCCN(C(=O)c1cnc(nc1c1ccccc1)C)Cc1ccncc1
• InChI: InChI=1S/C21H22N4O2/c1-16-23-14-19(20(24-16)18-6-3-2-4-7-18)21(27)25(12-5-13-26)15-17-8-10-22-11-9-17/h2-4,6-11,14,26H,5,12-13,15H2,1H3
• InChIKey: IRYFBSBBXYVWDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-2-methyl-4-phenyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-2-methyl-4-phenyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-(3-hydroxypropyl)-2-methyl-4-phenyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.932488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6101643
• LogD (pH = 7.4): 1.7191876
• Log P: 1.7208208
• 摩尔折射率: 104.5961 cm^3
• 极化性: 40.77527 Å^3
• 极化表面积: 79.21 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: 1
• Log P: 0.19
• LOG S: -2.02
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 7