2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 651648
• 分子式: C19H19N5O4
• 平均质量: 381.38526
• 单一同位素质量: 381.14370411
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C19H19N5O4/c1-12-10-24(19(27)23-17(12)26)11-16(25)22-8-14-4-3-7-20-18(14)28-15-6-5-13(2)21-9-15/h3-7,9-10H,8,11H2,1-2H3,(H,22,25)(H,23,26,27)
• InChIKey: JNTVFLSWJZVWMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide
• 别名: 2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.001409
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.036897022
• LogD (pH = 7.4): 0.1707718
• Log P: 0.17389546
• 摩尔折射率: 99.4712 cm^3
• 极化性: 38.077938 Å^3
• 极化表面积: 113.52 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: 6
• 质子供体: 2
• Log P: -0.11
• LOG S: -3.2
• 极化表面积: 118.97 Å^2
• 可自由旋转的化学键: 6