6-ethyl-N4-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-N2,N2-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 598480
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: c1(nc(cc(n1)CC)NCc1c(n2cncc2)nccc1)N(C)C
• Canonical SMILES: CCc1cc(NCc2cccnc2n2cncc2)nc(n1)N(C)C
• InChI: InChI=1S/C17H21N7/c1-4-14-10-15(22-17(21-14)23(2)3)20-11-13-6-5-7-19-16(13)24-9-8-18-12-24/h5-10,12H,4,11H2,1-3H3,(H,20,21,22)
• InChIKey: YZMXMSSTJYFSNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N4-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-N2,N2-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-N4-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-N2,N2-dimethylpyrimidine-2,4-diamine
• 别名: 6-ethyl-N~4~-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-N~2~,N~2~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 19.237122
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4238156
• LogD (pH = 7.4): 2.1546404
• Log P: 2.6001296
• 摩尔折射率: 107.5402 cm^3
• 极化性: 35.05254 Å^3
• 极化表面积: 71.76 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: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.9
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6