2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 360939
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: [nH]1c(nc(cc1=O)CC(=O)NCc1c(Oc2cnc(cc2)C)nccc1)N
• Canonical SMILES: O=C(Cc1cc(=O)[nH]c(n1)N)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C18H18N6O3/c1-11-4-5-14(10-21-11)27-17-12(3-2-6-20-17)9-22-15(25)7-13-8-16(26)24-18(19)23-13/h2-6,8,10H,7,9H2,1H3,(H,22,25)(H3,19,23,24,26)
• InChIKey: AEKDIPJHDUWQLZ-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-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(2-amino-6-oxo-1H-pyrimidin-4-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide
• 别名: 2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.141205
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.44612205
• LogD (pH = 7.4): -0.3024186
• Log P: -0.29322544
• 摩尔折射率: 98.1665 cm^3
• 极化性: 36.875523 Å^3
• 极化表面积: 131.59 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: 3
• Log P: -0.31
• LOG S: -2.92
• 极化表面积: 135.88 Å^2
• 可自由旋转的化学键: 6