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

• ChemBase编号: 390444
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(N(Cc2nc(no2)c2ccccc2)C)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H20N6O2/c1-23(12-16-21-17(22-26-16)13-5-3-2-4-6-13)18-19-9-7-15(20-18)24-10-8-14(25)11-24/h2-7,9,14,25H,8,10-12H2,1H3
• InChIKey: XREYLVHAIHZFQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.829905
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9055301
• LogD (pH = 7.4): 2.891399
• Log P: 2.9941127
• 摩尔折射率: 110.6647 cm^3
• 极化性: 36.749775 Å^3
• 极化表面积: 91.41 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: 6
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.93
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 5