N,N-dimethyl-5-{1-[(4-methylpyridin-2-yl)methyl]-1H-imidazol-2-yl}pyridin-2-amine

• ChemBase编号: 755179
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c1(n(Cc2nccc(c2)C)ccn1)c1cnc(N(C)C)cc1
• Canonical SMILES: Cc1ccnc(c1)Cn1ccnc1c1ccc(nc1)N(C)C
• InChI: InChI=1S/C17H19N5/c1-13-6-7-18-15(10-13)12-22-9-8-19-17(22)14-4-5-16(20-11-14)21(2)3/h4-11H,12H2,1-3H3
• InChIKey: FZHOQVAZVQDPLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{1-[(4-methylpyridin-2-yl)methyl]-1H-imidazol-2-yl}pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{1-[(4-methylpyridin-2-yl)methyl]imidazol-2-yl}pyridin-2-amine
• 别名: N,N-dimethyl-5-{1-[(4-methylpyridin-2-yl)methyl]-1H-imidazol-2-yl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6719542
• LogD (pH = 7.4): 2.662029
• Log P: 2.689745
• 摩尔折射率: 98.571 cm^3
• 极化性: 33.56213 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -1.88
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4