2-cyclopropyl-5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-4-methylpyrimidine

• ChemBase编号: 560790
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)c2c(nc(nc2)C2CC2)C)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C19H21N3O3/c1-12-15(9-20-18(21-12)13-7-8-13)19(23)22-10-14(11-22)25-17-6-4-3-5-16(17)24-2/h3-6,9,13-14H,7-8,10-11H2,1-2H3
• InChIKey: WVVACPVZQGIJJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-4-methylpyrimidine
• IUPAC传统名: 2-cyclopropyl-5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-4-methylpyrimidine
• 别名: 2-cyclopropyl-5-{[3-(2-methoxyphenoxy)-1-azetidinyl]carbonyl}-4-methylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0091438
• LogD (pH = 7.4): 2.009237
• Log P: 2.0092382
• 摩尔折射率: 92.9258 cm^3
• 极化性: 35.46307 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.22
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5