5-(1-methyl-1H-pyrazol-4-yl)-3-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrazin-2-amine

• ChemBase编号: 793748
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(nc(c2cn(nc2)C)cnc1N)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: Cn1ncc(c1)c1cnc(c(n1)N1CCCC(C1)OCc1ccccn1)N
• InChI: InChI=1S/C19H23N7O/c1-25-11-14(9-23-25)17-10-22-18(20)19(24-17)26-8-4-6-16(12-26)27-13-15-5-2-3-7-21-15/h2-3,5,7,9-11,16H,4,6,8,12-13H2,1H3,(H2,20,22)
• InChIKey: MIDAINHHOLKPSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-methyl-1H-pyrazol-4-yl)-3-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrazin-2-amine
• IUPAC传统名: 5-(1-methylpyrazol-4-yl)-3-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrazin-2-amine
• 别名: 5-(1-methyl-1H-pyrazol-4-yl)-3-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrazin-2-amine

理论计算性质

JChem

• Acid pKa: 19.893385
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4653362
• LogD (pH = 7.4): 1.4736246
• Log P: 1.4737313
• 摩尔折射率: 115.356 cm^3
• 极化性: 40.042694 Å^3
• 极化表面积: 94.98 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: 1.84
• LOG S: -2.14
• 极化表面积: 94.98 Å^2
• 可自由旋转的化学键: 5