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

• ChemBase编号: 349110
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: n1c([nH]cc1C)C(Nc1nc(c2cnccc2)ccn1)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)Nc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C16H18N6/c1-3-13(15-19-9-11(2)20-15)21-16-18-8-6-14(22-16)12-5-4-7-17-10-12/h4-10,13H,3H2,1-2H3,(H,19,20)(H,18,21,22)
• InChIKey: MTJVZIJDDVVLGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.889512
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3125155
• LogD (pH = 7.4): 1.9017984
• Log P: 1.9185293
• 摩尔折射率: 85.9732 cm^3
• 极化性: 33.437706 Å^3
• 极化表面积: 79.38 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: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.0
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5