N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 705000
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1c(noc1CCC(=O)NCc1nc2c(cn1)CCC2)c1ccccc1
• Canonical SMILES: O=C(NCc1ncc2c(n1)CCC2)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N5O2/c25-17(21-12-16-20-11-14-7-4-8-15(14)22-16)9-10-18-23-19(24-26-18)13-5-2-1-3-6-13/h1-3,5-6,11H,4,7-10,12H2,(H,21,25)
• InChIKey: DSSSDUVZUWLUIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.826754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7456307
• LogD (pH = 7.4): 2.7456512
• Log P: 2.7456532
• 摩尔折射率: 107.3831 cm^3
• 极化性: 36.741505 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.73
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 6