1-[3-({[4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 586934
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(c(n(nc1)CCC)C)c1nc(ncc1)NCC1CN(C(=O)C)CCC1
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)NCC1CCCN(C1)C(=O)C
• InChI: InChI=1S/C19H28N6O/c1-4-9-25-14(2)17(12-22-25)18-7-8-20-19(23-18)21-11-16-6-5-10-24(13-16)15(3)26/h7-8,12,16H,4-6,9-11,13H2,1-3H3,(H,20,21,23)
• InChIKey: XSPWLPQHESPFDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[3-({[4-(5-methyl-1-propylpyrazol-4-yl)pyrimidin-2-yl]amino}methyl)piperidin-1-yl]ethanone
• 别名: N-[(1-acetylpiperidin-3-yl)methyl]-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.5374975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4941375
• LogD (pH = 7.4): 1.496949
• Log P: 1.496985
• 摩尔折射率: 115.3935 cm^3
• 极化性: 39.860035 Å^3
• 极化表面积: 75.94 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: 1.22
• LOG S: -2.84
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6