6-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 485219
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(nc(cc(n1)C)NCc1n(cnc1)CC(C)C)c1cnccc1
• Canonical SMILES: CC(Cn1cncc1CNc1cc(C)nc(n1)c1cccnc1)C
• InChI: InChI=1S/C18H22N6/c1-13(2)11-24-12-20-9-16(24)10-21-17-7-14(3)22-18(23-17)15-5-4-6-19-8-15/h4-9,12-13H,10-11H2,1-3H3,(H,21,22,23)
• InChIKey: HCMYUORSRLKLTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: 6-methyl-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-6-methyl-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.060978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3455421
• LogD (pH = 7.4): 2.3751845
• Log P: 2.4231706
• 摩尔折射率: 107.1611 cm^3
• 极化性: 36.354023 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: 2.48
• LOG S: -3.67
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6