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

• ChemBase编号: 609122
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: n1(c2ncccn2)c(ccc1)CNCc1c(nccc1)N(C)C
• Canonical SMILES: CN(c1ncccc1CNCc1cccn1c1ncccn1)C
• InChI: InChI=1S/C17H20N6/c1-22(2)16-14(6-3-8-19-16)12-18-13-15-7-4-11-23(15)17-20-9-5-10-21-17/h3-11,18H,12-13H2,1-2H3
• InChIKey: AWBSQQLKRFLMBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amino)methyl]pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-3-[({[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amino)methyl]pyridin-2-amine
• 别名: N,N-dimethyl-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): -0.097606875
• LogD (pH = 7.4): 1.6814585
• Log P: 2.3776922
• 摩尔折射率: 102.744 cm^3
• 极化性: 34.580017 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.69
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5