N,2-dimethyl-6-(piperidin-3-yl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 403786
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1c(noc1CN(c1nc(nc(c1)C1CNCCC1)C)C)c1ncccc1
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C19H23N7O/c1-13-22-16(14-6-5-8-20-11-14)10-17(23-13)26(2)12-18-24-19(25-27-18)15-7-3-4-9-21-15/h3-4,7,9-10,14,20H,5-6,8,11-12H2,1-2H3
• InChIKey: PUMZKNHPVUUAMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-6-(piperidin-3-yl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-6-(piperidin-3-yl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-4-amine
• 别名: N,2-dimethyl-6-piperidin-3-yl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.44657704
• LogD (pH = 7.4): 0.7062255
• Log P: 2.9726946
• 摩尔折射率: 114.3958 cm^3
• 极化性: 39.147766 Å^3
• 极化表面积: 92.86 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: 7
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.11
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 5