2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 572401
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(CC(=O)N2CC(OCc3cnccc3)CCC2)c(nc(nc1C)N)C
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C19H25N5O2/c1-13-17(14(2)23-19(20)22-13)9-18(25)24-8-4-6-16(11-24)26-12-15-5-3-7-21-10-15/h3,5,7,10,16H,4,6,8-9,11-12H2,1-2H3,(H2,20,22,23)
• InChIKey: UPNACIVXAAORGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 4,6-dimethyl-5-{2-oxo-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.1345779
• LogD (pH = 7.4): 0.36241028
• Log P: 0.36588338
• 摩尔折射率: 100.1853 cm^3
• 极化性: 37.811096 Å^3
• 极化表面积: 94.23 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: 1
• Log P: 0.59
• LOG S: -0.99
• 极化表面积: 94.23 Å^2
• 可自由旋转的化学键: 5