2-ethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 468733
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(c(CNC(=O)c2cnc(nc2)CC)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C21H24N6O/c1-3-19-24-14-17(15-25-19)21(28)26-13-16-7-6-11-23-20(16)27(2)12-9-18-8-4-5-10-22-18/h4-8,10-11,14-15H,3,9,12-13H2,1-2H3,(H,26,28)
• InChIKey: CBIHRODBCUWSJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.125174
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3922141
• LogD (pH = 7.4): 2.34904
• Log P: 2.37977
• 摩尔折射率: 109.7794 cm^3
• 极化性: 40.798977 Å^3
• 极化表面积: 83.9 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: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -1.96
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 8