1-{1-[3-amino-6-(2-methylquinolin-5-yl)pyrazin-2-yl]piperidin-4-yl}-2-methylpropan-1-ol

• ChemBase编号: 607327
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: n1c(N2CCC(C(C(C)C)O)CC2)c(ncc1c1c2c(nc(cc2)C)ccc1)N
• Canonical SMILES: CC(C(C1CCN(CC1)c1nc(cnc1N)c1cccc2c1ccc(n2)C)O)C
• InChI: InChI=1S/C23H29N5O/c1-14(2)21(29)16-9-11-28(12-10-16)23-22(24)25-13-20(27-23)17-5-4-6-19-18(17)8-7-15(3)26-19/h4-8,13-14,16,21,29H,9-12H2,1-3H3,(H2,24,25)
• InChIKey: RSNMYCIQIMXUMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-amino-6-(2-methylquinolin-5-yl)pyrazin-2-yl]piperidin-4-yl}-2-methylpropan-1-ol
• IUPAC传统名: 1-{1-[3-amino-6-(2-methylquinolin-5-yl)pyrazin-2-yl]piperidin-4-yl}-2-methylpropan-1-ol
• 别名: 1-{1-[3-amino-6-(2-methylquinolin-5-yl)pyrazin-2-yl]piperidin-4-yl}-2-methylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.708943
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.318098
• LogD (pH = 7.4): 3.4094627
• Log P: 3.410765
• 摩尔折射率: 116.7339 cm^3
• 极化性: 46.663033 Å^3
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.03
• LOG S: -5.49
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 4