1-[(5-ethylpyridin-2-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 648548
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: N1(Cc2ccncc2)CCN(Cc2ncc(cc2)CC)CCC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C19H26N4/c1-2-17-4-5-19(21-14-17)16-23-11-3-10-22(12-13-23)15-18-6-8-20-9-7-18/h4-9,14H,2-3,10-13,15-16H2,1H3
• InChIKey: SFMIWGKMSJXSLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.73782206
• LogD (pH = 7.4): 1.0602461
• Log P: 2.1503122
• 摩尔折射率: 94.935 cm^3
• 极化性: 36.973976 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -0.15
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5