4-(4-{[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase编号: 569816
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1c(N2CCC(CC2)NCCc2nc(on2)C2CCCC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H29N7O/c1-13-12-17(24-19(20)22-13)26-10-7-15(8-11-26)21-9-6-16-23-18(27-25-16)14-4-2-3-5-14/h12,14-15,21H,2-11H2,1H3,(H2,20,22,24)
• InChIKey: IIEOLQHDLYWNTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-(4-{[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine
• 别名: 4-(4-{[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.619832
• LogD (pH = 7.4): -0.3111553
• Log P: 2.4727519
• 摩尔折射率: 107.3394 cm^3
• 极化性: 39.31325 Å^3
• 极化表面积: 105.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.79
• LOG S: -2.43
• 极化表面积: 105.99 Å^2
• 可自由旋转的化学键: 6