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

• ChemBase编号: 642435
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(CC(=O)N2CCC(CC2)c2ccncc2)c(nc(nc1C)N)C
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C18H23N5O/c1-12-16(13(2)22-18(19)21-12)11-17(24)23-9-5-15(6-10-23)14-3-7-20-8-4-14/h3-4,7-8,15H,5-6,9-11H2,1-2H3,(H2,19,21,22)
• InChIKey: DQDHMLWSNPHULX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(pyridin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(pyridin-4-yl)piperidin-1-yl]ethanone
• 别名: 4,6-dimethyl-5-{2-oxo-2-[4-(4-pyridinyl)-1-piperidinyl]ethyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20771182
• LogD (pH = 7.4): 0.48964673
• Log P: 0.49401045
• 摩尔折射率: 94.1036 cm^3
• 极化性: 35.269653 Å^3
• 极化表面积: 85.0 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.1
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 3