1-{3-[({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}amino)methyl]phenyl}ethan-1-one

• ChemBase编号: 556950
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1c(ncc(c1C)C(NCc1cc(C(=O)C)ccc1)C)c1ccncc1
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NCc1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H22N4O/c1-14(23-12-17-5-4-6-19(11-17)16(3)26)20-13-24-21(25-15(20)2)18-7-9-22-10-8-18/h4-11,13-14,23H,12H2,1-3H3
• InChIKey: PXXKYOHXVKMEKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}amino)methyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}amino)methyl]phenyl}ethanone
• 别名: 1-{3-[({1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}amino)methyl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.060698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1508725
• LogD (pH = 7.4): 1.6036615
• Log P: 2.4967954
• 摩尔折射率: 113.2502 cm^3
• 极化性: 40.080402 Å^3
• 极化表面积: 67.77 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: 1.12
• LOG S: -3.89
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6