N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase编号: 529727
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C1(=C(OCCO1)C)C(=O)NC(c1c(nc(nc1)N(C1CCCCC1)C)C)C
• Canonical SMILES: O=C(C1=C(C)OCCO1)NC(c1cnc(nc1C)N(C1CCCCC1)C)C
• InChI: InChI=1S/C20H30N4O3/c1-13(22-19(25)18-15(3)26-10-11-27-18)17-12-21-20(23-14(17)2)24(4)16-8-6-5-7-9-16/h12-13,16H,5-11H2,1-4H3,(H,22,25)
• InChIKey: ASKOHYNLMDAINT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methyl-5-pyrimidinyl}ethyl)-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.996717
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8933879
• LogD (pH = 7.4): 1.9019765
• Log P: 1.9020882
• 摩尔折射率: 106.9839 cm^3
• 极化性: 39.973698 Å^3
• 极化表面积: 76.58 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: 1
• Log P: 2.75
• LOG S: -5.93
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5