3-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)pyridin-2-amine

• ChemBase编号: 488852
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: n1(c(ncc1)CCCN(Cc1c(nccc1)N)C)C
• Canonical SMILES: CN(Cc1cccnc1N)CCCc1nccn1C
• InChI: InChI=1S/C14H21N5/c1-18(11-12-5-3-7-17-14(12)15)9-4-6-13-16-8-10-19(13)2/h3,5,7-8,10H,4,6,9,11H2,1-2H3,(H2,15,17)
• InChIKey: GTOHCXSEYSWRPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)pyridin-2-amine
• IUPAC传统名: 3-({methyl[3-(1-methylimidazol-2-yl)propyl]amino}methyl)pyridin-2-amine
• 别名: 3-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8600698
• LogD (pH = 7.4): -0.44065925
• Log P: 0.8910213
• 摩尔折射率: 78.7032 cm^3
• 极化性: 29.392763 Å^3
• 极化表面积: 59.97 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: 0.56
• LOG S: -0.56
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 6