2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 420841
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(CC(=O)N2CCC(N3CCC(CC3)O)CC2)c(nc(nc1C)N)C
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C18H29N5O2/c1-12-16(13(2)21-18(19)20-12)11-17(25)23-7-3-14(4-8-23)22-9-5-15(24)6-10-22/h14-15,24H,3-11H2,1-2H3,(H2,19,20,21)
• InChIKey: QFOHDAGSGINAGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone
• 别名: 1'-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.172334
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.619817
• LogD (pH = 7.4): -2.8913536
• Log P: -1.2146406
• 摩尔折射率: 98.6503 cm^3
• 极化性: 37.21595 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.76
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 3