N-propyl-5-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 506890
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2cnc(nc2)NCCC)CCC1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H23N7O/c1-2-8-21-19-22-11-14(12-23-19)13-26-10-5-7-16(26)18-24-17(25-27-18)15-6-3-4-9-20-15/h3-4,6,9,11-12,16H,2,5,7-8,10,13H2,1H3,(H,21,22,23)
• InChIKey: CJVLABZHCJLHNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-propyl-5-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: N-propyl-5-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)pyrimidin-2-amine
• 别名: N-propyl-5-({2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}methyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.871939
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6032001
• LogD (pH = 7.4): 2.6663318
• Log P: 2.729352
• 摩尔折射率: 115.4016 cm^3
• 极化性: 39.30312 Å^3
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.13
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 7