3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 485027
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)C(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C19H30N4O3/c1-14-17(15(2)21-19(25)20-14)6-7-18(24)23-8-4-3-5-16(23)13-22-9-11-26-12-10-22/h16H,3-13H2,1-2H3,(H,20,21,25)
• InChIKey: BNQOBDXULIHULE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• 别名: 4,6-dimethyl-5-{3-[2-(4-morpholinylmethyl)-1-piperidinyl]-3-oxopropyl}-2-pyrimidinol

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.23244597
• LogD (pH = 7.4): 1.0158283
• Log P: 1.1207002
• 摩尔折射率: 100.2622 cm^3
• 极化性: 38.609154 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.5
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5