ethyl 2-{methyl[5-({[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)pyrimidin-2-yl]amino}acetate

• ChemBase编号: 470645
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: n1c(oc(n1)CNCc1cnc(nc1)N(CC(=O)OCC)C)c1ccccc1
• Canonical SMILES: CCOC(=O)CN(c1ncc(cn1)CNCc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C19H22N6O3/c1-3-27-17(26)13-25(2)19-21-10-14(11-22-19)9-20-12-16-23-24-18(28-16)15-7-5-4-6-8-15/h4-8,10-11,20H,3,9,12-13H2,1-2H3
• InChIKey: KLSRYKSGKCUDKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{methyl[5-({[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)pyrimidin-2-yl]amino}acetate
• IUPAC传统名: ethyl 2-{methyl[5-({[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)pyrimidin-2-yl]amino}acetate
• 别名: ethyl {methyl[5-({[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)pyrimidin-2-yl]amino}acetate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.3068728
• LogD (pH = 7.4): 1.1453866
• Log P: 1.1794491
• 摩尔折射率: 115.914 cm^3
• 极化性: 39.851864 Å^3
• 极化表面积: 106.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.15
• 极化表面积: 106.27 Å^2
• 可自由旋转的化学键: 10