2-cyclopropyl-5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]pyrimidine

• ChemBase编号: 719220
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: N1(C(=O)c2cnc(nc2)C2CC2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C19H21N3O2/c1-2-13-5-3-4-6-17(13)24-16-11-22(12-16)19(23)15-9-20-18(21-10-15)14-7-8-14/h3-6,9-10,14,16H,2,7-8,11-12H2,1H3
• InChIKey: MSQAAZIXLOGUSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-cyclopropyl-5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]pyrimidine
• 别名: 2-cyclopropyl-5-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9246337
• LogD (pH = 7.4): 2.9246404
• Log P: 2.9246404
• 摩尔折射率: 91.5133 cm^3
• 极化性: 34.76976 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.71
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5