N-methyl-N-(2-{methyl[(4-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)cyclopentanamine

• ChemBase编号: 651213
• 分子式: C14H26N4
• 平均质量: 250.38304
• 单一同位素质量: 250.21574685
• SMILES: c1(c(nc[nH]1)C)CN(CCN(C1CCCC1)C)C
• Canonical SMILES: CN(Cc1[nH]cnc1C)CCN(C1CCCC1)C
• InChI: InChI=1S/C14H26N4/c1-12-14(16-11-15-12)10-17(2)8-9-18(3)13-6-4-5-7-13/h11,13H,4-10H2,1-3H3,(H,15,16)
• InChIKey: FIDMZUIWFFTHFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-{methyl[(4-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)cyclopentanamine
• IUPAC传统名: N-methyl-N-(2-{methyl[(5-methyl-3H-imidazol-4-yl)methyl]amino}ethyl)cyclopentanamine
• 别名: N-cyclopentyl-N,N'-dimethyl-N'-[(4-methyl-1H-imidazol-5-yl)methyl]ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 14.055954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0069923
• LogD (pH = 7.4): -1.4069567
• Log P: 1.2208903
• 摩尔折射率: 76.4568 cm^3
• 极化性: 29.65475 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -1.69
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6