4-(methoxymethyl)-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidine

• ChemBase编号: 528592
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(C(c2cc(c3ncnc(c3)COC)ccc2)C)CCCC1
• Canonical SMILES: COCc1ncnc(c1)c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C18H23N3O/c1-14(21-8-3-4-9-21)15-6-5-7-16(10-15)18-11-17(12-22-2)19-13-20-18/h5-7,10-11,13-14H,3-4,8-9,12H2,1-2H3
• InChIKey: LNCWWGVGMBCGSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methoxymethyl)-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidine
• IUPAC传统名: 4-(methoxymethyl)-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidine
• 别名: 4-(methoxymethyl)-6-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.58839667
• LogD (pH = 7.4): 0.67430556
• Log P: 2.803829
• 摩尔折射率: 89.0339 cm^3
• 极化性: 35.75095 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: 1.63
• LOG S: -1.75
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5