3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-N-methylpyridin-2-amine

• ChemBase编号: 587689
• 分子式: C12H17N5
• 平均质量: 231.29688
• 单一同位素质量: 231.14839557
• SMILES: c1(c(nccc1)NC)CN(Cc1ncc[nH]1)C
• Canonical SMILES: CNc1ncccc1CN(Cc1[nH]ccn1)C
• InChI: InChI=1S/C12H17N5/c1-13-12-10(4-3-5-16-12)8-17(2)9-11-14-6-7-15-11/h3-7H,8-9H2,1-2H3,(H,13,16)(H,14,15)
• InChIKey: ABXIISKGPQEFSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-N-methylpyridin-2-amine
• IUPAC传统名: 3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-N-methylpyridin-2-amine
• 别名: 3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• Acid pKa: 12.618473
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5656342
• LogD (pH = 7.4): 0.39997476
• Log P: 0.44337535
• 摩尔折射率: 69.8455 cm^3
• 极化性: 25.864305 Å^3
• 极化表面积: 56.84 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: 3
• 质子供体: 2
• Log P: 0.55
• LOG S: -0.35
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5