2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]acetamide

• ChemBase编号: 510521
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: [nH]1c(nc(cc1=O)CC(=O)NC(c1c(C)cccc1)c1ccncc1)N
• Canonical SMILES: O=C(NC(c1ccccc1C)c1ccncc1)Cc1nc(N)[nH]c(=O)c1
• InChI: InChI=1S/C19H19N5O2/c1-12-4-2-3-5-15(12)18(13-6-8-21-9-7-13)23-16(25)10-14-11-17(26)24-19(20)22-14/h2-9,11,18H,10H2,1H3,(H,23,25)(H3,20,22,24,26)
• InChIKey: DRSMCOZTSLTHLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(2-amino-6-oxo-1H-pyrimidin-4-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]acetamide
• 别名: 2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.141119
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8762601
• LogD (pH = 7.4): 0.987323
• Log P: 0.9959937
• 摩尔折射率: 98.5016 cm^3
• 极化性: 36.98707 Å^3
• 极化表面积: 109.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.86
• LOG S: -1.18
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 5