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

• ChemBase编号: 372927
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2cnc(nc2)C2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C20H19N5O2/c26-20(15-11-21-17(22-12-15)14-8-9-14)25-10-4-7-16(25)19-23-18(24-27-19)13-5-2-1-3-6-13/h1-3,5-6,11-12,14,16H,4,7-10H2
• InChIKey: AQDMCCCKAZSOFS-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]pyrimidine
• IUPAC传统名: 2-cyclopropyl-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyrimidine
• 别名: 2-cyclopropyl-5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1414943
• LogD (pH = 7.4): 3.141501
• Log P: 3.1415012
• 摩尔折射率: 110.8708 cm^3
• 极化性: 37.724182 Å^3
• 极化表面积: 85.01 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: 0
• Log P: 1.14
• LOG S: -2.81
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4