2-(4-methoxyphenyl)-5-[(3-methoxypyrrolidin-1-yl)methyl]pyrimidine

• ChemBase编号: 842700
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(ncc(CN2CC(CC2)OC)cn1)c1ccc(cc1)OC
• Canonical SMILES: COC1CCN(C1)Cc1cnc(nc1)c1ccc(cc1)OC
• InChI: InChI=1S/C17H21N3O2/c1-21-15-5-3-14(4-6-15)17-18-9-13(10-19-17)11-20-8-7-16(12-20)22-2/h3-6,9-10,16H,7-8,11-12H2,1-2H3
• InChIKey: JFHRYIXRQQOOSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-5-[(3-methoxypyrrolidin-1-yl)methyl]pyrimidine
• IUPAC传统名: 2-(4-methoxyphenyl)-5-[(3-methoxypyrrolidin-1-yl)methyl]pyrimidine
• 别名: 2-(4-methoxyphenyl)-5-[(3-methoxypyrrolidin-1-yl)methyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.60770375
• LogD (pH = 7.4): 1.178728
• Log P: 1.9751334
• 摩尔折射率: 96.7494 cm^3
• 极化性: 33.86777 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: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -1.72
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5