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

• ChemBase编号: 646200
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: C(=O)(N(Cc1cnc(nc1)NC)C)c1cc(n2nccc2)ccc1
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C17H18N6O/c1-18-17-19-10-13(11-20-17)12-22(2)16(24)14-5-3-6-15(9-14)23-8-4-7-21-23/h3-11H,12H2,1-2H3,(H,18,19,20)
• InChIKey: YVBSIAITIVCOSK-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-yl)benzamide
• IUPAC传统名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(pyrazol-1-yl)benzamide
• 别名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 16.555765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3078672
• LogD (pH = 7.4): 1.309562
• Log P: 1.3095837
• 摩尔折射率: 94.7082 cm^3
• 极化性: 34.702824 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.99
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5