N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 865322
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: n1(c(c(cn1)C(NC(=O)Cn1c(=O)[nH]c(=O)c(c1)C)C)C)c1ncccc1
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C18H20N6O3/c1-11-9-23(18(27)22-17(11)26)10-16(25)21-12(2)14-8-20-24(13(14)3)15-6-4-5-7-19-15/h4-9,12H,10H2,1-3H3,(H,21,25)(H,22,26,27)
• InChIKey: FAAMPRSLKHWFEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: 2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[1-(5-methyl-1-pyridin-2-yl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.001327
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.46172506
• LogD (pH = 7.4): 0.46079
• Log P: 0.4618654
• 摩尔折射率: 98.726 cm^3
• 极化性: 36.89277 Å^3
• 极化表面积: 109.22 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: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.35
• 极化表面积: 114.67 Å^2
• 可自由旋转的化学键: 5