{[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 498781
• 分子式: C22H21N5
• 平均质量: 355.43564
• 单一同位素质量: 355.1796957
• SMILES: c1(ncc(cn1)CNC(Cc1nccnc1)C)c1cc2c(cc1)cccc2
• Canonical SMILES: CC(Cc1cnccn1)NCc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H21N5/c1-16(10-21-15-23-8-9-24-21)25-12-17-13-26-22(27-14-17)20-7-6-18-4-2-3-5-19(18)11-20/h2-9,11,13-16,25H,10,12H2,1H3
• InChIKey: GEECVGYTMUQTHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: {[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: (1-methyl-2-pyrazin-2-ylethyl){[2-(2-naphthyl)pyrimidin-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08943127
• LogD (pH = 7.4): 1.5315976
• Log P: 2.9416494
• 摩尔折射率: 116.7264 cm^3
• 极化性: 43.034916 Å^3
• 极化表面积: 63.59 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: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.73
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 6