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

• ChemBase编号: 781295
• 分子式: C12H15N5
• 平均质量: 229.281
• 单一同位素质量: 229.13274551
• SMILES: c1(nc(cc(n1)C)C)NCc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CNc1nc(C)cc(n1)C
• InChI: InChI=1S/C12H15N5/c1-8-4-9(2)17-12(16-8)15-7-11-6-13-10(3)5-14-11/h4-6H,7H2,1-3H3,(H,15,16,17)
• InChIKey: AKIKMPKPNAYETM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4,6-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]pyrimidin-2-amine
• 别名: 4,6-dimethyl-N-[(5-methyl-2-pyrazinyl)methyl]-2-pyrimidinamine

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.99
• LOG S: -1.72
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.18621874
• LogD (pH = 7.4): -0.036290076
• Log P: -0.033989735
• 摩尔折射率: 66.4132 cm^3
• 极化性: 24.612541 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.177804
• 质子受体: 5
• 质子供体: 1