ethyl 2-[(5-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetate

• ChemBase编号: 646639
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(C2N(Cc3cnc(nc3)N(CC(=O)OCC)C)CCC2)c(onc1C)C
• Canonical SMILES: CCOC(=O)CN(c1ncc(cn1)CN1CCCC1c1c(C)noc1C)C
• InChI: InChI=1S/C19H27N5O3/c1-5-26-17(25)12-23(4)19-20-9-15(10-21-19)11-24-8-6-7-16(24)18-13(2)22-27-14(18)3/h9-10,16H,5-8,11-12H2,1-4H3
• InChIKey: LYDHPQKIQWWEOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(5-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetate
• IUPAC传统名: ethyl 2-[(5-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetate
• 别名: ethyl [(5-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-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): -0.30413148
• LogD (pH = 7.4): 1.314549
• Log P: 1.6441619
• 摩尔折射率: 104.2489 cm^3
• 极化性: 38.78367 Å^3
• 极化表面积: 84.59 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: 7
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.24
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 8