{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}[(trimethylpyrazin-2-yl)methyl]amine

• ChemBase编号: 661809
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: n1c(ncc(c1C)C(NCc1nc(c(nc1C)C)C)C)c1ccncc1
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NCc1nc(C)c(nc1C)C
• InChI: InChI=1S/C20H24N6/c1-12-13(2)25-19(16(5)24-12)11-22-14(3)18-10-23-20(26-15(18)4)17-6-8-21-9-7-17/h6-10,14,22H,11H2,1-5H3
• InChIKey: SVFARQQVFRWMAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}[(trimethylpyrazin-2-yl)methyl]amine
• IUPAC传统名: {1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}[(trimethylpyrazin-2-yl)methyl]amine
• 别名: 1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]-N-[(3,5,6-trimethyl-2-pyrazinyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.38454577
• LogD (pH = 7.4): 1.1060406
• Log P: 1.3191434
• 摩尔折射率: 111.7859 cm^3
• 极化性: 39.83511 Å^3
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -4.17
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5