4-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 491182
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(C(CC1)c1cc(OC)ccc1)Cc1nc(ncc1)C(C)C
• Canonical SMILES: COc1cccc(c1)C1CCN1Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C18H23N3O/c1-13(2)18-19-9-7-15(20-18)12-21-10-8-17(21)14-5-4-6-16(11-14)22-3/h4-7,9,11,13,17H,8,10,12H2,1-3H3
• InChIKey: YMIDCMWSIDDWOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-4-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}pyrimidine
• 别名: 2-isopropyl-4-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4889636
• LogD (pH = 7.4): 3.2907996
• Log P: 3.3214426
• 摩尔折射率: 88.211 cm^3
• 极化性: 34.264515 Å^3
• 极化表面积: 38.25 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: 1.45
• LOG S: -1.6
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5