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

• ChemBase编号: 435277
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(c(nccc1)NC)CN(Cc1cnccc1)CCCn1cncc1
• Canonical SMILES: CNc1ncccc1CN(Cc1cccnc1)CCCn1cncc1
• InChI: InChI=1S/C19H24N6/c1-20-19-18(6-3-8-23-19)15-25(14-17-5-2-7-21-13-17)11-4-10-24-12-9-22-16-24/h2-3,5-9,12-13,16H,4,10-11,14-15H2,1H3,(H,20,23)
• InChIKey: ISFUZJYORURKCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.547286
• LogD (pH = 7.4): 0.6675979
• Log P: 1.2378931
• 摩尔折射率: 102.2127 cm^3
• 极化性: 38.167652 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -0.6
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 9