(butan-2-yl)({imidazo[1,2-a]pyrimidin-6-ylmethyl})(3-phenylprop-2-yn-1-yl)amine

• ChemBase编号: 549932
• 分子式: C20H22N4
• 平均质量: 318.41548
• 单一同位素质量: 318.18444672
• SMILES: c12n(cc(cn1)CN(CC#Cc1ccccc1)C(CC)C)ccn2
• Canonical SMILES: CCC(N(Cc1cnc2n(c1)ccn2)CC#Cc1ccccc1)C
• InChI: InChI=1S/C20H22N4/c1-3-17(2)23(12-7-10-18-8-5-4-6-9-18)15-19-14-22-20-21-11-13-24(20)16-19/h4-6,8-9,11,13-14,16-17H,3,12,15H2,1-2H3
• InChIKey: HPJRIOMVGXDNNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)({imidazo[1,2-a]pyrimidin-6-ylmethyl})(3-phenylprop-2-yn-1-yl)amine
• IUPAC传统名: {imidazo[1,2-a]pyrimidin-6-ylmethyl}(3-phenylprop-2-yn-1-yl)sec-butylamine
• 别名: N-(sec-butyl)-N-(imidazo[1,2-a]pyrimidin-6-ylmethyl)-3-phenylprop-2-yn-1-amine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9917307
• LogD (pH = 7.4): 2.7179465
• Log P: 3.2429142
• 摩尔折射率: 97.2682 cm^3
• 极化性: 37.177406 Å^3
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.09
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 7