2-[(2-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]oxy}hex-5-en-1-yl)(methyl)amino]-N,N-dimethylacetamide

• ChemBase编号: 330197
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1c(c(cnc1OC(CN(CC(=O)N(C)C)C)CCC=C)C)N(C)C
• Canonical SMILES: C=CCCC(Oc1ncc(c(n1)N(C)C)C)CN(CC(=O)N(C)C)C
• InChI: InChI=1S/C18H31N5O2/c1-8-9-10-15(12-23(7)13-16(24)21(3)4)25-18-19-11-14(2)17(20-18)22(5)6/h8,11,15H,1,9-10,12-13H2,2-7H3
• InChIKey: UPODMYLXRFKFCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]oxy}hex-5-en-1-yl)(methyl)amino]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(2-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]oxy}hex-5-en-1-yl)(methyl)amino]-N,N-dimethylacetamide
• 别名: 2-[(2-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]oxy}hex-5-en-1-yl)(methyl)amino]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6812747
• LogD (pH = 7.4): 2.2100165
• Log P: 2.4480572
• 摩尔折射率: 102.823 cm^3
• 极化性: 38.56011 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.18
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 10