2-(4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 351331
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: c1(ncc(CN2CCN(CC(=O)N3CCCC3)CC2)cn1)N(C)C
• Canonical SMILES: CN(c1ncc(cn1)CN1CCN(CC1)CC(=O)N1CCCC1)C
• InChI: InChI=1S/C17H28N6O/c1-20(2)17-18-11-15(12-19-17)13-21-7-9-22(10-8-21)14-16(24)23-5-3-4-6-23/h11-12H,3-10,13-14H2,1-2H3
• InChIKey: JMOGXYTZLUBLCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethanone
• 别名: N,N-dimethyl-5-{[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2847621
• LogD (pH = 7.4): 0.024748068
• Log P: 0.14927198
• 摩尔折射率: 96.9309 cm^3
• 极化性: 36.422565 Å^3
• 极化表面积: 55.81 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: 5
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.1
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5