N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 595060
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCC(NCc2cc3c(non3)cc2)CC1
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCC(CC1)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C20H26N6O/c1-13(2)18-11-20(23-14(3)22-18)26-8-6-16(7-9-26)21-12-15-4-5-17-19(10-15)25-27-24-17/h4-5,10-11,13,16,21H,6-9,12H2,1-3H3
• InChIKey: SRPBREZBICUUJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(6-isopropyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(6-isopropyl-2-methylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8291235
• LogD (pH = 7.4): 1.4452069
• Log P: 3.6434515
• 摩尔折射率: 106.7275 cm^3
• 极化性: 40.965168 Å^3
• 极化表面积: 79.97 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: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.34
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5