4-methoxy-6-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 704762
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(C2CN(c3cc(ncn3)OC)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1ncnc(c1)OC
• InChI: InChI=1S/C16H23N5O2/c1-22-9-8-20-7-5-17-16(20)13-4-3-6-21(11-13)14-10-15(23-2)19-12-18-14/h5,7,10,12-13H,3-4,6,8-9,11H2,1-2H3
• InChIKey: OAUHBQLPAIUBBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-methoxy-6-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 4-methoxy-6-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8027474
• LogD (pH = 7.4): 1.6866045
• Log P: 1.795928
• 摩尔折射率: 89.219 cm^3
• 极化性: 33.16607 Å^3
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.37
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 6