N,N-diethyl-3-[({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amino)methyl]pyridin-2-amine

• ChemBase编号: 436031
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n1(c2ncccn2)c(ccc1)CNCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNCc1cccn1c1ncccn1)CC
• InChI: InChI=1S/C19H24N6/c1-3-24(4-2)18-16(8-5-10-21-18)14-20-15-17-9-6-13-25(17)19-22-11-7-12-23-19/h5-13,20H,3-4,14-15H2,1-2H3
• InChIKey: MZJKYQNOTLWIPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-[({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amino)methyl]pyridin-2-amine
• IUPAC传统名: N,N-diethyl-3-[({[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amino)methyl]pyridin-2-amine
• 别名: N,N-diethyl-3-[({[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}amino)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62429005
• LogD (pH = 7.4): 2.397322
• Log P: 3.091308
• 摩尔折射率: 112.2412 cm^3
• 极化性: 38.26726 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.19
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5