N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase编号: 600077
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)NCc1c(N(C2CCCCC2)C)nccc1
• Canonical SMILES: O=C(Cc1cnc([nH]c1=O)C)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C20H27N5O2/c1-14-22-13-16(20(27)24-14)11-18(26)23-12-15-7-6-10-21-19(15)25(2)17-8-4-3-5-9-17/h6-7,10,13,17H,3-5,8-9,11-12H2,1-2H3,(H,23,26)(H,22,24,27)
• InChIKey: PGPKLPWAGZIDFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.235542
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.73799646
• LogD (pH = 7.4): 1.4061058
• Log P: 1.4360995
• 摩尔折射率: 104.9041 cm^3
• 极化性: 39.6435 Å^3
• 极化表面积: 86.69 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: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.26
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6