1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(pyridin-2-yl)piperidin-4-ol

• ChemBase编号: 706863
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CCC(CC1)(c1ncccc1)O
• Canonical SMILES: Cc1nc(nc(c1C)N1CCC(CC1)(O)c1ccccn1)N(C)C
• InChI: InChI=1S/C18H25N5O/c1-13-14(2)20-17(22(3)4)21-16(13)23-11-8-18(24,9-12-23)15-7-5-6-10-19-15/h5-7,10,24H,8-9,11-12H2,1-4H3
• InChIKey: VBOMIXNOJLNRFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(pyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(pyridin-2-yl)piperidin-4-ol
• 别名: 1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-pyridin-2-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.365877
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.61843115
• LogD (pH = 7.4): 1.984355
• Log P: 2.3183377
• 摩尔折射率: 97.1693 cm^3
• 极化性: 35.814587 Å^3
• 极化表面积: 65.38 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: 1.92
• LOG S: -3.22
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3