N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1,4-dithiepan-6-amine

• ChemBase编号: 507673
• 分子式: C14H23N3S2
• 平均质量: 297.48252
• 单一同位素质量: 297.13333975
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC1CSCCSC1
• Canonical SMILES: Cc1nccn1CC1(CC1)CNC1CSCCSC1
• InChI: InChI=1S/C14H23N3S2/c1-12-15-4-5-17(12)11-14(2-3-14)10-16-13-8-18-6-7-19-9-13/h4-5,13,16H,2-3,6-11H2,1H3
• InChIKey: WEPIFZAAIVSGHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1,4-dithiepan-6-amine
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-1,4-dithiepan-6-amine
• 别名: 1,4-dithiepan-6-yl({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.8579712
• LogD (pH = 7.4): -1.2137244
• Log P: 1.3586317
• 摩尔折射率: 85.2565 cm^3
• 极化性: 33.43434 Å^3
• 极化表面积: 29.85 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: 2
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.15
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5