1-(2-methylpyridin-4-yl)-4-[(1-propyl-1H-imidazol-2-yl)methyl]-1,4-diazepane

• ChemBase编号: 818653
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: c1(n(ccn1)CCC)CN1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: CCCn1ccnc1CN1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C18H27N5/c1-3-8-23-11-7-20-18(23)15-21-9-4-10-22(13-12-21)17-5-6-19-16(2)14-17/h5-7,11,14H,3-4,8-10,12-13,15H2,1-2H3
• InChIKey: RHZIQYREEUUQJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-[(1-propyl-1H-imidazol-2-yl)methyl]-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-[(1-propylimidazol-2-yl)methyl]-1,4-diazepane
• 别名: 1-(2-methyl-4-pyridinyl)-4-[(1-propyl-1H-imidazol-2-yl)methyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3586115
• LogD (pH = 7.4): 0.22253323
• Log P: 1.6842427
• 摩尔折射率: 94.9004 cm^3
• 极化性: 36.031982 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.66
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5