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

• ChemBase编号: 782434
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1c(nccc1N(CC)C)OC(CN1CCN(CCC1)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1nccc(n1)N(CC)C)CN1CCCN(CC1)C
• InChI: InChI=1S/C19H33N5O/c1-5-7-9-17(16-24-13-8-12-22(3)14-15-24)25-19-20-11-10-18(21-19)23(4)6-2/h5,10-11,17H,1,6-9,12-16H2,2-4H3
• InChIKey: JRHZQGSWTBTFDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-2-{[1-(4-methyl-1,4-diazepan-1-yl)hex-5-en-2-yl]oxy}pyrimidin-4-amine
• IUPAC传统名: N-ethyl-N-methyl-2-{[1-(4-methyl-1,4-diazepan-1-yl)hex-5-en-2-yl]oxy}pyrimidin-4-amine
• 别名: N-ethyl-N-methyl-2-({1-[(4-methyl-1,4-diazepan-1-yl)methyl]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): -0.33176652
• LogD (pH = 7.4): 1.3076293
• Log P: 3.08013
• 摩尔折射率: 105.7457 cm^3
• 极化性: 40.06861 Å^3
• 极化表面积: 44.73 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: 3.57
• LOG S: -3.77
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 9