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

• ChemBase编号: 742112
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCC1CN(C(=O)C)CCC1
• Canonical SMILES: CC(=O)N1CCCC(C1)CNc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C18H26N6O/c1-12-17(13(2)23(4)22-12)16-7-8-19-18(21-16)20-10-15-6-5-9-24(11-15)14(3)25/h7-8,15H,5-6,9-11H2,1-4H3,(H,19,20,21)
• InChIKey: DXZFEPGKCWEEFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.53122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7454918
• LogD (pH = 7.4): 0.74898016
• Log P: 0.7490248
• 摩尔折射率: 110.7124 cm^3
• 极化性: 37.938477 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.12
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4