2-(dimethylamino)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(3-methylphenyl)acetamide

• ChemBase编号: 774703
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: C(=O)(C(c1cc(ccc1)C)N(C)C)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)C(c1cccc(c1)C)N(C)C)C
• InChI: InChI=1S/C18H25N5O/c1-13-7-6-8-15(9-13)16(22(3)4)17(24)23(5)12-14-10-20-18(19-2)21-11-14/h6-11,16H,12H2,1-5H3,(H,19,20,21)
• InChIKey: GFLGTFGBGFXULB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.555775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18311393
• LogD (pH = 7.4): 1.411217
• Log P: 1.71094
• 摩尔折射率: 98.5041 cm^3
• 极化性: 36.65456 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.32
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6