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

• ChemBase编号: 408397
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(CC(=O)N2CCC(c3nc(nc(c3)O)C)CC2)c(nc(nc1C)N)C
• Canonical SMILES: Nc1nc(C)c(c(n1)C)CC(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C18H24N6O2/c1-10-14(11(2)21-18(19)20-10)8-17(26)24-6-4-13(5-7-24)15-9-16(25)23-12(3)22-15/h9,13H,4-8H2,1-3H3,(H2,19,20,21)(H,22,23,25)
• InChIKey: BIOHMRNGRXTJLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
• 别名: 6-{1-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• 摩尔折射率: 99.4457 cm^3
• 极化性: 36.788136 Å^3
• 极化表面积: 118.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.000983
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.74895996
• LogD (pH = 7.4): 0.9172712
• Log P: 0.9199288

Provided by Chembridge

• 极化表面积: 118.12 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 2
• Log P: -0.59
• LOG S: -2.6