1-{4-[3-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 693704
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: n1c(nc(c(c1NCc1c(N2CCN(C(=O)C)CC2)nccc1)C)C)N(C)C
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNc1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C20H29N7O/c1-14-15(2)23-20(25(4)5)24-18(14)22-13-17-7-6-8-21-19(17)27-11-9-26(10-12-27)16(3)28/h6-8H,9-13H2,1-5H3,(H,22,23,24)
• InChIKey: OMLULBDOWUBCAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethanone
• 别名: N~4~-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-N~2~,N~2~,5,6-tetramethyl-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 19.295807
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.54121137
• LogD (pH = 7.4): 1.4324107
• Log P: 1.8319086
• 摩尔折射率: 114.756 cm^3
• 极化性: 41.236767 Å^3
• 极化表面积: 77.49 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: 1
• Log P: 0.84
• LOG S: -4.38
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 4