2-methyl-N-[(5-methylpyrazin-2-yl)methyl]-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 384019
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: n1c(cc(nc1C)C(C)C)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNc1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C14H19N5/c1-9(2)13-5-14(19-11(4)18-13)17-8-12-7-15-10(3)6-16-12/h5-7,9H,8H2,1-4H3,(H,17,18,19)
• InChIKey: YYOSFUHXORCHAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(5-methylpyrazin-2-yl)methyl]-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]pyrimidin-4-amine
• 别名: 6-isopropyl-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.056389
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49712488
• LogD (pH = 7.4): 1.6564157
• Log P: 1.7422149
• 摩尔折射率: 76.015 cm^3
• 极化性: 28.288881 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.71
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4