[1-(2-ethylpyrimidin-5-yl)-3-(4-methoxyphenyl)prop-2-yn-1-yl](methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 714647
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: C(#Cc1ccc(cc1)OC)C(c1cnc(nc1)CC)N(Cc1nccnc1)C
• Canonical SMILES: CCc1ncc(cn1)C(N(Cc1cnccn1)C)C#Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H23N5O/c1-4-22-25-13-18(14-26-22)21(27(2)16-19-15-23-11-12-24-19)10-7-17-5-8-20(28-3)9-6-17/h5-6,8-9,11-15,21H,4,16H2,1-3H3
• InChIKey: AYDDUSRNGKQPKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-ethylpyrimidin-5-yl)-3-(4-methoxyphenyl)prop-2-yn-1-yl](methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: [1-(2-ethylpyrimidin-5-yl)-3-(4-methoxyphenyl)prop-2-yn-1-yl](methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-(2-ethylpyrimidin-5-yl)-3-(4-methoxyphenyl)-N-methyl-N-(pyrazin-2-ylmethyl)prop-2-yn-1-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4520001
• LogD (pH = 7.4): 2.533662
• Log P: 2.534809
• 摩尔折射率: 106.6708 cm^3
• 极化性: 41.679325 Å^3
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.43
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 8