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

• ChemBase编号: 685917
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(nc(cc(n1)C)OC(CN1CCN(CCC1)C)CCC=C)N(C)C
• Canonical SMILES: C=CCCC(Oc1cc(C)nc(n1)N(C)C)CN1CCCN(CC1)C
• InChI: InChI=1S/C19H33N5O/c1-6-7-9-17(15-24-11-8-10-23(5)12-13-24)25-18-14-16(2)20-19(21-18)22(3)4/h6,14,17H,1,7-13,15H2,2-5H3
• InChIKey: LBSZUYQQLWFVQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-6-{[1-(4-methyl-1,4-diazepan-1-yl)hex-5-en-2-yl]oxy}pyrimidin-2-amine
• IUPAC传统名: N,N,4-trimethyl-6-{[1-(4-methyl-1,4-diazepan-1-yl)hex-5-en-2-yl]oxy}pyrimidin-2-amine
• 别名: N,N,4-trimethyl-6-({1-[(4-methyl-1,4-diazepan-1-yl)methyl]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): -0.7385551
• LogD (pH = 7.4): 1.0327171
• Log P: 2.8546925
• 摩尔折射率: 105.5886 cm^3
• 极化性: 39.987988 Å^3
• 极化表面积: 44.73 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: 3.8
• LOG S: -3.97
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 8