2,4-dimethoxy-6-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}pyrimidine

• ChemBase编号: 793967
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3C)CC2)nc(nc(c1)OC)OC
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C18H23N5O3/c1-13-5-4-6-19-15(13)12-22-7-9-23(10-8-22)17(24)14-11-16(25-2)21-18(20-14)26-3/h4-6,11H,7-10,12H2,1-3H3
• InChIKey: SGZANZDQGYNSMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethoxy-6-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}pyrimidine
• IUPAC传统名: 2,4-dimethoxy-6-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}pyrimidine
• 别名: 2,4-dimethoxy-6-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}carbonyl)pyrimidine

理论计算性质

JChem

• 摩尔折射率: 97.4328 cm^3
• 极化性: 36.924904 Å^3
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.2867228
• LogD (pH = 7.4): 1.6334407
• Log P: 1.6402928

Provided by Chembridge

• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 0
• Log P: 1.49
• LOG S: -1.78