N-methyl-2-(phenylamino)-N-[1-(pyridin-3-yl)pentyl]pyrimidine-5-carboxamide

• ChemBase编号: 593137
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: C(=O)(N(C(c1cnccc1)CCCC)C)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: CCCCC(N(C(=O)c1cnc(nc1)Nc1ccccc1)C)c1cccnc1
• InChI: InChI=1S/C22H25N5O/c1-3-4-12-20(17-9-8-13-23-14-17)27(2)21(28)18-15-24-22(25-16-18)26-19-10-6-5-7-11-19/h5-11,13-16,20H,3-4,12H2,1-2H3,(H,24,25,26)
• InChIKey: UGHZWUNXNCNONI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(phenylamino)-N-[1-(pyridin-3-yl)pentyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-2-(phenylamino)-N-[1-(pyridin-3-yl)pentyl]pyrimidine-5-carboxamide
• 别名: 2-anilino-N-methyl-N-[1-(3-pyridinyl)pentyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.808967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7328727
• LogD (pH = 7.4): 3.8005204
• Log P: 3.801475
• 摩尔折射率: 110.6268 cm^3
• 极化性: 41.847347 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.65
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 8