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

• ChemBase编号: 458726
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1c(c(cnc1OC(CN1CCCOCC1)CCC=C)C)N(C)C
• Canonical SMILES: C=CCCC(Oc1ncc(c(n1)N(C)C)C)CN1CCOCCC1
• InChI: InChI=1S/C18H30N4O2/c1-5-6-8-16(14-22-9-7-11-23-12-10-22)24-18-19-13-15(2)17(20-18)21(3)4/h5,13,16H,1,6-12,14H2,2-4H3
• InChIKey: RMCCOJCOTIIQHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,5-trimethyl-2-{[1-(1,4-oxazepan-4-yl)hex-5-en-2-yl]oxy}pyrimidin-4-amine
• IUPAC传统名: N,N,5-trimethyl-2-{[1-(1,4-oxazepan-4-yl)hex-5-en-2-yl]oxy}pyrimidin-4-amine
• 别名: N,N,5-trimethyl-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): 0.58398306
• LogD (pH = 7.4): 2.35996
• Log P: 3.1711235
• 摩尔折射率: 99.0627 cm^3
• 极化性: 37.31227 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.27
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 8