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

• ChemBase编号: 499057
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)c1cc(NC(=O)C2CC2)c(cc1)C
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C19H23N5O3/c1-11-3-4-14(10-15(11)23-18(27)13-5-6-13)17(26)20-7-8-21-19-22-12(2)9-16(25)24-19/h3-4,9-10,13H,5-8H2,1-2H3,(H,20,26)(H,23,27)(H2,21,22,24,25)
• InChIKey: HJVNXESXKXCJQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.101958
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.0764626
• LogD (pH = 7.4): 1.09326
• Log P: 1.1011845
• 摩尔折射率: 104.1097 cm^3
• 极化性: 37.796574 Å^3
• 极化表面积: 111.69 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: 4
• Log P: 0.29
• LOG S: -3.45
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 7