(1H-imidazol-4-ylmethyl)({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine

• ChemBase编号: 617010
• 分子式: C13H24N4O
• 平均质量: 252.35586
• 单一同位素质量: 252.19501141
• SMILES: n1c(c[nH]c1)CN(CC1CN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(C1)CN(Cc1c[nH]cn1)C
• InChI: InChI=1S/C13H24N4O/c1-16(10-13-7-14-11-15-13)8-12-3-4-17(9-12)5-6-18-2/h7,11-12H,3-6,8-10H2,1-2H3,(H,14,15)
• InChIKey: HONKROSZMFAQMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-4-ylmethyl)({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine
• IUPAC传统名: (1H-imidazol-4-ylmethyl)({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine
• 别名: (1H-imidazol-4-ylmethyl){[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 12.908978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.539626
• LogD (pH = 7.4): -2.283115
• Log P: -0.08493612
• 摩尔折射率: 73.6461 cm^3
• 极化性: 28.570572 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: 0.15
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7