6-methyl-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 409553
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(nc(NC(c2n(ccn2)C)CCC)cc(n1)C)c1cnccc1
• Canonical SMILES: CCCC(c1nccn1C)Nc1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C18H22N6/c1-4-6-15(18-20-9-10-24(18)3)22-16-11-13(2)21-17(23-16)14-7-5-8-19-12-14/h5,7-12,15H,4,6H2,1-3H3,(H,21,22,23)
• InChIKey: KURLFGMNQMRRBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: 6-methyl-N-[1-(1-methylimidazol-2-yl)butyl]-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: 6-methyl-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.325815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9600575
• LogD (pH = 7.4): 2.931363
• Log P: 2.957842
• 摩尔折射率: 106.4853 cm^3
• 极化性: 36.354786 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.6
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6