ethyl 2-[methyl(5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyrimidin-2-yl)amino]acetate

• ChemBase编号: 725302
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(c2ncccc2)CCC1)Cc1cnc(nc1)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(c1ncc(cn1)CN1CCCC1c1ccccn1)C
• InChI: InChI=1S/C19H25N5O2/c1-3-26-18(25)14-23(2)19-21-11-15(12-22-19)13-24-10-6-8-17(24)16-7-4-5-9-20-16/h4-5,7,9,11-12,17H,3,6,8,10,13-14H2,1-2H3
• InChIKey: LVZZHSQWCWACBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[methyl(5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyrimidin-2-yl)amino]acetate
• IUPAC传统名: ethyl 2-[methyl(5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyrimidin-2-yl)amino]acetate
• 别名: ethyl (methyl{5-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]pyrimidin-2-yl}amino)acetate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7131339
• LogD (pH = 7.4): 1.8806643
• Log P: 1.9646738
• 摩尔折射率: 100.4617 cm^3
• 极化性: 38.34308 Å^3
• 极化表面积: 71.45 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: 1.63
• LOG S: -0.88
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 8