1-methyl-4-(2-{[6-(piperidin-1-yl)pyrimidin-4-yl]oxy}hex-5-en-1-yl)-1,4-diazepane

• ChemBase编号: 750443
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c1(cc(ncn1)OC(CN1CCN(CCC1)C)CCC=C)N1CCCCC1
• Canonical SMILES: C=CCCC(Oc1ncnc(c1)N1CCCCC1)CN1CCCN(CC1)C
• InChI: InChI=1S/C21H35N5O/c1-3-4-9-19(17-25-11-8-10-24(2)14-15-25)27-21-16-20(22-18-23-21)26-12-6-5-7-13-26/h3,16,18-19H,1,4-15,17H2,2H3
• InChIKey: IWEWIIQELOIEOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(2-{[6-(piperidin-1-yl)pyrimidin-4-yl]oxy}hex-5-en-1-yl)-1,4-diazepane
• IUPAC传统名: 1-methyl-4-(2-{[6-(piperidin-1-yl)pyrimidin-4-yl]oxy}hex-5-en-1-yl)-1,4-diazepane
• 别名: 1-methyl-4-{2-[(6-piperidin-1-ylpyrimidin-4-yl)oxy]hex-5-en-1-yl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.053815115
• LogD (pH = 7.4): 1.7008561
• Log P: 3.4893599
• 摩尔折射率: 113.5066 cm^3
• 极化性: 43.017197 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: 3.49
• LOG S: -3.9
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 8