{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}[(1-ethyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 428586
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: [nH]1c2c(c3c1ccc(c3)CNCc1n(ccn1)CC)CCCCC2
• Canonical SMILES: CCn1ccnc1CNCc1ccc2c(c1)c1CCCCCc1[nH]2
• InChI: InChI=1S/C20H26N4/c1-2-24-11-10-22-20(24)14-21-13-15-8-9-19-17(12-15)16-6-4-3-5-7-18(16)23-19/h8-12,21,23H,2-7,13-14H2,1H3
• InChIKey: NKKXVHHBJYXALM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}[(1-ethyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}[(1-ethylimidazol-2-yl)methyl]amine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 17.251484
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7075038
• LogD (pH = 7.4): 3.2244248
• Log P: 3.5509267
• 摩尔折射率: 99.0469 cm^3
• 极化性: 39.128662 Å^3
• 极化表面积: 45.64 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: 2
• Log P: 3.16
• LOG S: -4.5
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 4