(cyclopropylmethyl)[(4-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine

• ChemBase编号: 328788
• 分子式: C12H21N3
• 平均质量: 207.31524
• 单一同位素质量: 207.17354769
• SMILES: n1c([nH]cc1C)CN(CC1CC1)C(C)C
• Canonical SMILES: CC(N(Cc1[nH]cc(n1)C)CC1CC1)C
• InChI: InChI=1S/C12H21N3/c1-9(2)15(7-11-4-5-11)8-12-13-6-10(3)14-12/h6,9,11H,4-5,7-8H2,1-3H3,(H,13,14)
• InChIKey: ZALOUQHPDAZPQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclopropylmethyl)[(4-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine
• IUPAC传统名: (cyclopropylmethyl)(isopropyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: (cyclopropylmethyl)isopropyl[(4-methyl-1H-imidazol-2-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 14.010351
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.1003171
• LogD (pH = 7.4): 0.64185196
• Log P: 1.5546694
• 摩尔折射率: 62.5834 cm^3
• 极化性: 24.442013 Å^3
• 极化表面积: 31.92 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: 1.89
• LOG S: -1.31
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5