2-cyclopropyl-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 654271
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ccccc3)CCC2)c(=O)[nH]c(nc1)C1CC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H19N5O3/c26-18-14(11-21-16(22-18)13-8-9-13)20(27)25-10-4-7-15(25)19-23-17(24-28-19)12-5-2-1-3-6-12/h1-3,5-6,11,13,15H,4,7-10H2,(H,21,22,26)
• InChIKey: JACFQSZDCGKPGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-cyclopropyl-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 2-cyclopropyl-5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.946971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.348906
• LogD (pH = 7.4): 2.3379548
• Log P: 2.3490484
• 摩尔折射率: 111.6919 cm^3
• 极化性: 38.562424 Å^3
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.75
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 4