1-(2-amino-4-phenylpyrimidine-5-carbonyl)-4-(hydroxymethyl)piperidin-4-ol

• ChemBase编号: 361211
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(C(=O)N2CCC(CC2)(O)CO)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1cnc(nc1c1ccccc1)N
• InChI: InChI=1S/C17H20N4O3/c18-16-19-10-13(14(20-16)12-4-2-1-3-5-12)15(23)21-8-6-17(24,11-22)7-9-21/h1-5,10,22,24H,6-9,11H2,(H2,18,19,20)
• InChIKey: SQASRGCDALULNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-4-phenylpyrimidine-5-carbonyl)-4-(hydroxymethyl)piperidin-4-ol
• IUPAC传统名: 1-(2-amino-4-phenylpyrimidine-5-carbonyl)-4-(hydroxymethyl)piperidin-4-ol
• 别名: 1-[(2-amino-4-phenylpyrimidin-5-yl)carbonyl]-4-(hydroxymethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.80213
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.21884085
• LogD (pH = 7.4): -0.21762575
• Log P: -0.21761006
• 摩尔折射率: 90.9109 cm^3
• 极化性: 35.02983 Å^3
• 极化表面积: 112.57 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: 3
• Log P: -0.91
• LOG S: -2.13
• 极化表面积: 112.57 Å^2
• 可自由旋转的化学键: 3