N-(1,4-dioxan-2-ylmethyl)-2-(ethylamino)-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 444754
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: C(=O)(c1cnc(nc1)NCC)N(CC1OCCOC1)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(CC1OCCOC1)C
• InChI: InChI=1S/C13H20N4O3/c1-3-14-13-15-6-10(7-16-13)12(18)17(2)8-11-9-19-4-5-20-11/h6-7,11H,3-5,8-9H2,1-2H3,(H,14,15,16)
• InChIKey: PLZDVWCNRKNBDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-2-(ethylamino)-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-2-(ethylamino)-N-methylpyrimidine-5-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-2-(ethylamino)-N-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.32304
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.34969637
• LogD (pH = 7.4): -0.34961
• Log P: -0.3496089
• 摩尔折射率: 76.2707 cm^3
• 极化性: 27.977966 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: -1.33
• LOG S: -1.42
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5