ethyl 2-[(5-{[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetate

• ChemBase编号: 717726
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(ncc(CN2CCN(C(=O)C(C)(C)C)CC2)cn1)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(c1ncc(cn1)CN1CCN(CC1)C(=O)C(C)(C)C)C
• InChI: InChI=1S/C19H31N5O3/c1-6-27-16(25)14-22(5)18-20-11-15(12-21-18)13-23-7-9-24(10-8-23)17(26)19(2,3)4/h11-12H,6-10,13-14H2,1-5H3
• InChIKey: PEKWSTHITUFEFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(5-{[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetate
• IUPAC传统名: ethyl 2-[(5-{[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetate
• 别名: ethyl [(5-{[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2269399
• LogD (pH = 7.4): 1.6238412
• Log P: 1.6321977
• 摩尔折射率: 105.2656 cm^3
• 极化性: 40.087532 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.21
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8