N-[(3,5-dimethyl-1H-indol-2-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

• ChemBase编号: 387331
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)CN(C1CC1)Cc1n(ccn1)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C19H24N4/c1-13-4-7-17-16(10-13)14(2)18(21-17)11-23(15-5-6-15)12-19-20-8-9-22(19)3/h4,7-10,15,21H,5-6,11-12H2,1-3H3
• InChIKey: MBYUJADQWADDAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-indol-2-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(3,5-dimethyl-1H-indol-2-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine
• 别名: N-[(3,5-dimethyl-1H-indol-2-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

理论计算性质

JChem

• Acid pKa: 16.996902
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1000082
• LogD (pH = 7.4): 3.228384
• Log P: 3.3286586
• 摩尔折射率: 94.6494 cm^3
• 极化性: 37.28602 Å^3
• 极化表面积: 36.85 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: 2.88
• LOG S: -2.9
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 5