4-cyclopropyl-6-[3-(2-methoxyphenoxy)azetidin-1-yl]pyrimidine

• ChemBase编号: 706149
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: N1(c2cc(C3CC3)ncn2)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C17H19N3O2/c1-21-15-4-2-3-5-16(15)22-13-9-20(10-13)17-8-14(12-6-7-12)18-11-19-17/h2-5,8,11-13H,6-7,9-10H2,1H3
• InChIKey: QMNCRVLCOMXMBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-6-[3-(2-methoxyphenoxy)azetidin-1-yl]pyrimidine
• IUPAC传统名: 4-cyclopropyl-6-[3-(2-methoxyphenoxy)azetidin-1-yl]pyrimidine
• 别名: 4-cyclopropyl-6-[3-(2-methoxyphenoxy)-1-azetidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7408028
• LogD (pH = 7.4): 3.0326247
• Log P: 3.0380237
• 摩尔折射率: 84.1717 cm^3
• 极化性: 31.978638 Å^3
• 极化表面积: 47.48 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: 2.17
• LOG S: -3.22
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5