5-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 507312
• 分子式: C16H29N5
• 平均质量: 291.43496
• 单一同位素质量: 291.24229595
• SMILES: N1(C(CN(Cc2cnc(nc2)N(C)C)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C16H29N5/c1-6-15-12-20(7-8-21(15)13(2)3)11-14-9-17-16(18-10-14)19(4)5/h9-10,13,15H,6-8,11-12H2,1-5H3
• InChIKey: VCJZOHALLVKWKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]-N,N-dimethylpyrimidin-2-amine
• 别名: 5-[(3-ethyl-4-isopropyl-1-piperazinyl)methyl]-N,N-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.90181684
• LogD (pH = 7.4): 0.6532547
• Log P: 2.337562
• 摩尔折射率: 89.7999 cm^3
• 极化性: 34.104404 Å^3
• 极化表面积: 35.5 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: 0
• Log P: 1.68
• LOG S: -1.75
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5