5-ethyl-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]pyrimidin-2-amine

• ChemBase编号: 398574
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1(ncc(cn1)CC)N(CCCc1n(ccn1)C)C
• Canonical SMILES: CCc1cnc(nc1)N(CCCc1nccn1C)C
• InChI: InChI=1S/C14H21N5/c1-4-12-10-16-14(17-11-12)19(3)8-5-6-13-15-7-9-18(13)2/h7,9-11H,4-6,8H2,1-3H3
• InChIKey: VGMXUKPPIMGNJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]pyrimidin-2-amine
• 别名: 5-ethyl-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2288638
• LogD (pH = 7.4): 2.0285764
• Log P: 2.223075
• 摩尔折射率: 77.9846 cm^3
• 极化性: 28.74021 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.0
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6