N,N,4-trimethyl-6-{[1-(1,4-oxazepan-4-yl)hex-5-en-2-yl]oxy}pyrimidin-2-amine

• ChemBase编号: 654305
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(nc(cc(n1)C)OC(CN1CCCOCC1)CCC=C)N(C)C
• Canonical SMILES: C=CCCC(Oc1cc(C)nc(n1)N(C)C)CN1CCOCCC1
• InChI: InChI=1S/C18H30N4O2/c1-5-6-8-16(14-22-9-7-11-23-12-10-22)24-17-13-15(2)19-18(20-17)21(3)4/h5,13,16H,1,6-12,14H2,2-4H3
• InChIKey: JWLVXBQDJTYYKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-6-{[1-(1,4-oxazepan-4-yl)hex-5-en-2-yl]oxy}pyrimidin-2-amine
• IUPAC传统名: N,N,4-trimethyl-6-{[1-(1,4-oxazepan-4-yl)hex-5-en-2-yl]oxy}pyrimidin-2-amine
• 别名: N,N,4-trimethyl-6-{[1-(1,4-oxazepan-4-ylmethyl)pent-4-en-1-yl]oxy}pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.03777156
• LogD (pH = 7.4): 1.922353
• Log P: 2.7890723
• 摩尔折射率: 98.613 cm^3
• 极化性: 37.308987 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: 4.57
• LOG S: -4.53
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 8