N-(oxan-3-ylmethyl)-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 622628
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1c(onc1C(C)C)c1cnc(NCC2COCCC2)cc1
• Canonical SMILES: CC(c1noc(n1)c1ccc(nc1)NCC1CCCOC1)C
• InChI: InChI=1S/C16H22N4O2/c1-11(2)15-19-16(22-20-15)13-5-6-14(18-9-13)17-8-12-4-3-7-21-10-12/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H,17,18)
• InChIKey: VOIQHJVECJSWGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-3-ylmethyl)-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-(oxan-3-ylmethyl)pyridin-2-amine
• 别名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-(tetrahydro-2H-pyran-3-ylmethyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.998674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7557645
• LogD (pH = 7.4): 2.8778489
• Log P: 2.8796632
• 摩尔折射率: 97.1466 cm^3
• 极化性: 32.421993 Å^3
• 极化表面积: 73.07 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: 2.2
• LOG S: -4.28
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 4