1-[4-({[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino}methyl)piperidin-1-yl]-2-methylpropan-1-one

• ChemBase编号: 334543
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(nc(cc(n1)CC)NCC1CCN(C(=O)C(C)C)CC1)N(C)C
• Canonical SMILES: CCc1cc(NCC2CCN(CC2)C(=O)C(C)C)nc(n1)N(C)C
• InChI: InChI=1S/C18H31N5O/c1-6-15-11-16(21-18(20-15)22(4)5)19-12-14-7-9-23(10-8-14)17(24)13(2)3/h11,13-14H,6-10,12H2,1-5H3,(H,19,20,21)
• InChIKey: TUQFBUKZNWDXLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino}methyl)piperidin-1-yl]-2-methylpropan-1-one
• IUPAC传统名: 1-[4-({[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino}methyl)piperidin-1-yl]-2-methylpropan-1-one
• 别名: 6-ethyl-N~4~-[(1-isobutyrylpiperidin-4-yl)methyl]-N~2~,N~2~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9540994
• LogD (pH = 7.4): 2.2486532
• Log P: 2.6935303
• 摩尔折射率: 100.5643 cm^3
• 极化性: 36.99789 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.81
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6