2,4-dimethoxy-5-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidine

• ChemBase编号: 654548
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c(c(cnc1OC)c1ccc(C(N2CCCCC2)C)cc1)OC
• Canonical SMILES: COc1nc(OC)ncc1c1ccc(cc1)C(N1CCCCC1)C
• InChI: InChI=1S/C19H25N3O2/c1-14(22-11-5-4-6-12-22)15-7-9-16(10-8-15)17-13-20-19(24-3)21-18(17)23-2/h7-10,13-14H,4-6,11-12H2,1-3H3
• InChIKey: FOGHGDKDJQFJJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethoxy-5-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidine
• IUPAC传统名: 2,4-dimethoxy-5-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidine
• 别名: 2,4-dimethoxy-5-[4-(1-piperidin-1-ylethyl)phenyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4425778
• LogD (pH = 7.4): 1.5970303
• Log P: 3.8631997
• 摩尔折射率: 96.1479 cm^3
• 极化性: 38.24155 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: 3.66
• LOG S: -3.71
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5