methyl 3-{[4-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)piperazine-1-carbonyl]amino}-4-methylbenzoate

• ChemBase编号: 783946
• 分子式: C18H22N6O4
• 平均质量: 386.40508
• 单一同位素质量: 386.17025321
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(C(=O)Nc2cc(C(=O)OC)ccc2C)CC1
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)N1CCN(CC1)c1cc(=O)[nH]c(n1)N)C
• InChI: InChI=1S/C18H22N6O4/c1-11-3-4-12(16(26)28-2)9-13(11)20-18(27)24-7-5-23(6-8-24)14-10-15(25)22-17(19)21-14/h3-4,9-10H,5-8H2,1-2H3,(H,20,27)(H3,19,21,22,25)
• InChIKey: ZZACOWHYUDFBSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[4-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)piperazine-1-carbonyl]amino}-4-methylbenzoate
• IUPAC传统名: methyl 3-[4-(2-amino-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carbonylamino]-4-methylbenzoate
• 别名: methyl 3-({[4-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)piperazin-1-yl]carbonyl}amino)-4-methylbenzoate

理论计算性质

JChem

• Acid pKa: 9.0536585
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.9439914
• LogD (pH = 7.4): 1.0177832
• Log P: 1.0275774
• 摩尔折射率: 113.6734 cm^3
• 极化性: 38.032063 Å^3
• 极化表面积: 129.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.87
• LOG S: -2.76
• 极化表面积: 133.65 Å^2
• 可自由旋转的化学键: 4