N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)oxane-4-carboxamide

• ChemBase编号: 458830
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(nc(c(cn1)C(NC(=O)C1CCOCC1)C)C)N(C1CCCCC1)C
• Canonical SMILES: CN(c1ncc(c(n1)C)C(NC(=O)C1CCOCC1)C)C1CCCCC1
• InChI: InChI=1S/C20H32N4O2/c1-14(22-19(25)16-9-11-26-12-10-16)18-13-21-20(23-15(18)2)24(3)17-7-5-4-6-8-17/h13-14,16-17H,4-12H2,1-3H3,(H,22,25)
• InChIKey: XYBWHLMOHFIFFM-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)oxane-4-carboxamide
• IUPAC传统名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)oxane-4-carboxamide
• 别名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methyl-5-pyrimidinyl}ethyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.230132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5407
• LogD (pH = 7.4): 2.5492911
• Log P: 2.549402
• 摩尔折射率: 103.7893 cm^3
• 极化性: 39.509544 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -4.88
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5