6-{4-[(2,1,3-benzoxadiazol-5-ylmethyl)amino]piperidin-1-yl}-2-(propan-2-yl)pyrimidin-4-ol

• ChemBase编号: 415343
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1c(N2CCC(NCc3cc4c(non4)cc3)CC2)cc(nc1C(C)C)O
• Canonical SMILES: Oc1cc(nc(n1)C(C)C)N1CCC(CC1)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C19H24N6O2/c1-12(2)19-21-17(10-18(26)22-19)25-7-5-14(6-8-25)20-11-13-3-4-15-16(9-13)24-27-23-15/h3-4,9-10,12,14,20H,5-8,11H2,1-2H3,(H,21,22,26)
• InChIKey: RTAFEIOGVHJMEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(2,1,3-benzoxadiazol-5-ylmethyl)amino]piperidin-1-yl}-2-(propan-2-yl)pyrimidin-4-ol
• IUPAC传统名: 6-{4-[(2,1,3-benzoxadiazol-5-ylmethyl)amino]piperidin-1-yl}-2-isopropylpyrimidin-4-ol
• 别名: 6-{4-[(2,1,3-benzoxadiazol-5-ylmethyl)amino]piperidin-1-yl}-2-isopropylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.3358135
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5041184
• LogD (pH = 7.4): 1.6701611
• Log P: 3.7896483
• 摩尔折射率: 104.4304 cm^3
• 极化性: 39.81007 Å^3
• 极化表面积: 100.2 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: 2
• Log P: 1.62
• LOG S: -2.26
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 5