5-methyl-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 652863
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c1(c2nc(ncc2C)NC(c2nc3c([nH]2)ccc(c3)C)CC)cn(nc1)C
• Canonical SMILES: CCC(c1nc2c([nH]1)ccc(c2)C)Nc1ncc(c(n1)c1cnn(c1)C)C
• InChI: InChI=1S/C20H23N7/c1-5-15(19-23-16-7-6-12(2)8-17(16)24-19)25-20-21-9-13(3)18(26-20)14-10-22-27(4)11-14/h6-11,15H,5H2,1-4H3,(H,23,24)(H,21,25,26)
• InChIKey: OVPPEUNCBMRIID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: 5-methyl-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• 别名: 5-methyl-N-[1-(5-methyl-1H-benzimidazol-2-yl)propyl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 11.6601
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.621162
• LogD (pH = 7.4): 3.8600526
• Log P: 3.8642626
• 摩尔折射率: 118.4801 cm^3
• 极化性: 42.19908 Å^3
• 极化表面积: 84.31 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: 3.32
• LOG S: -4.67
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5