[1-(2-amino-4-methylpyrimidine-5-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol

• ChemBase编号: 674019
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(C(=O)N2CCC(C(c3ncccc3)O)CC2)c(nc(nc1)N)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C17H21N5O2/c1-11-13(10-20-17(18)21-11)16(24)22-8-5-12(6-9-22)15(23)14-4-2-3-7-19-14/h2-4,7,10,12,15,23H,5-6,8-9H2,1H3,(H2,18,20,21)
• InChIKey: BJKVLTIDWHFLOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-amino-4-methylpyrimidine-5-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol
• IUPAC传统名: [1-(2-amino-4-methylpyrimidine-5-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol
• 别名: {1-[(2-amino-4-methylpyrimidin-5-yl)carbonyl]piperidin-4-yl}(pyridin-2-yl)methanol

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: -0.99
• LOG S: -0.75
• 极化表面积: 105.23 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5

JChem

• LogD (pH = 5.5): -0.14352652
• LogD (pH = 7.4): -0.09283888
• Log P: -0.09215267
• 摩尔折射率: 91.0531 cm^3
• 极化性: 33.93786 Å^3
• 极化表面积: 105.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.550444
• 质子受体: 6
• 质子供体: 2