N-ethyl-N-methyl-2-{[1-(1,4-oxazepan-4-yl)hex-5-en-2-yl]oxy}pyrimidin-4-amine

• ChemBase编号: 677147
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1c(nccc1N(CC)C)OC(CN1CCCOCC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1nccc(n1)N(CC)C)CN1CCOCCC1
• InChI: InChI=1S/C18H30N4O2/c1-4-6-8-16(15-22-11-7-13-23-14-12-22)24-18-19-10-9-17(20-18)21(3)5-2/h4,9-10,16H,1,5-8,11-15H2,2-3H3
• InChIKey: LRNNCSZDGKGQCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-2-{[1-(1,4-oxazepan-4-yl)hex-5-en-2-yl]oxy}pyrimidin-4-amine
• IUPAC传统名: N-ethyl-N-methyl-2-{[1-(1,4-oxazepan-4-yl)hex-5-en-2-yl]oxy}pyrimidin-4-amine
• 别名: N-ethyl-N-methyl-2-{[1-(1,4-oxazepan-4-ylmethyl)pent-4-en-1-yl]oxy}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4577144
• LogD (pH = 7.4): 2.2331963
• Log P: 3.0145102
• 摩尔折射率: 98.7701 cm^3
• 极化性: 37.388557 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.33
• LOG S: -4.33
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 9