N,N,3-trimethyl-4-[({2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}carbamoyl)amino]benzamide

• ChemBase编号: 469623
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)Nc1c(cc(C(=O)N(C)C)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C(=O)N(C)C)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H24N6O3/c1-11-9-13(16(26)24(3)4)5-6-14(11)22-18(27)20-8-7-19-17-21-12(2)10-15(25)23-17/h5-6,9-10H,7-8H2,1-4H3,(H2,20,22,27)(H2,19,21,23,25)
• InChIKey: NHYGLPHOHMNGNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,3-trimethyl-4-[({2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}carbamoyl)amino]benzamide
• IUPAC传统名: N,N,3-trimethyl-4-[({2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}carbamoyl)amino]benzamide
• 别名: N,N,3-trimethyl-4-{[({2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}amino)carbonyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 9.101926
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.40992406
• LogD (pH = 7.4): 0.42726144
• Log P: 0.43519488
• 摩尔折射率: 105.1806 cm^3
• 极化性: 37.83229 Å^3
• 极化表面积: 114.93 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: 4
• Log P: -0.21
• LOG S: -3.05
• 极化表面积: 119.22 Å^2
• 可自由旋转的化学键: 6