N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 728457
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: C(=O)(N(Cc1cnc(nc1)NC)C)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C18H20N6O/c1-19-18-20-10-15(11-21-18)12-23(2)17(25)16-6-3-5-14(9-16)13-24-8-4-7-22-24/h3-11H,12-13H2,1-2H3,(H,19,20,21)
• InChIKey: GYMRXIBOJVDICL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.54

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.555765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3743157
• LogD (pH = 7.4): 1.3760759
• Log P: 1.3760983
• 摩尔折射率: 109.8625 cm^3
• 极化性: 35.7917 Å^3
• 极化表面积: 75.94 Å^2