2,4-dimethoxy-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidine

• ChemBase编号: 699119
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c(c(c2cc(C(N3CCCC3)C)ccc2)cnc1OC)OC
• Canonical SMILES: COc1nc(OC)ncc1c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C18H23N3O2/c1-13(21-9-4-5-10-21)14-7-6-8-15(11-14)16-12-19-18(23-3)20-17(16)22-2/h6-8,11-13H,4-5,9-10H2,1-3H3
• InChIKey: GFWQWLGSBXEVPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethoxy-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidine
• IUPAC传统名: 2,4-dimethoxy-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidine
• 别名: 2,4-dimethoxy-5-[3-(1-pyrrolidin-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): 0.034059864
• LogD (pH = 7.4): 1.3213019
• Log P: 3.418631
• 摩尔折射率: 91.5469 cm^3
• 极化性: 36.396515 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: 3.68
• LOG S: -3.62
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5