2-(dimethylamino)-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-2-(3-methylphenyl)acetamide

• ChemBase编号: 677419
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCCNc1nc(C)cc(=O)[nH]1)N(C)C
• InChI: InChI=1S/C18H25N5O2/c1-12-6-5-7-14(10-12)16(23(3)4)17(25)19-8-9-20-18-21-13(2)11-15(24)22-18/h5-7,10-11,16H,8-9H2,1-4H3,(H,19,25)(H2,20,21,22,24)
• InChIKey: FRSGLYAJWBEXNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.109761
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.82120454
• LogD (pH = 7.4): 0.76830536
• Log P: 0.93887645
• 摩尔折射率: 98.9639 cm^3
• 极化性: 37.18581 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.04
• LOG S: -2.59
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7